2-(Methylthio)aniline - CAS 2987-53-3

Catalog:	BB020362
Product Name:	2-(Methylthio)aniline
CAS:	2987-53-3
Synonyms:	2-methylsulfanylaniline

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Computed Properties

IUPAC Name:	2-methylsulfanylaniline
Description:	2-(Methylthio)aniline (CAS# 2987-53-3) is a useful research chemical.
Molecular Weight:	139.22
Molecular Formula:	C7H9NS
Canonical SMILES:	CSC1=CC=CC=C1N
InChI:	InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChI Key:	WBRPQQSADOCKCH-UHFFFAOYSA-N
Boiling Point:	234 °C
Purity:	96 %
Density:	1.111 g/cm³
Appearance:	Clear pale yellow liquid
MDL:	MFCD00007708
LogP:	2.57190

Publication Number	Title	Priority Date
WO-2020255425-A1	Anti-hbv agent	20190621
WO-2020244452-A1	HETEROCYCLIC DERIVATIVE HAVING Î²2 RECEPTOR AGITATION AND M RECEPTOR ANTAGONISTIC ACTIVITY AND MEDICAL USE THEREOF	20190606
WO-2020217672-A1	Curable resin composition	20190426
WO-2020217674-A1	Curable resin composition	20190426
WO-2020217675-A1	Curable resin composition	20190426

PMID	Publication Date	Title	Journal
22555595	20120621	Bis(acetonitrile)bis(acetylacetonato)ruthenium(III) mediated chemical transformations of coordinated 2-methylthioanilide	Dalton transactions (Cambridge, England : 2003)
20733997	20101028	An unusual (H(2)O)(20) discrete water cluster in the supramolecular host of a charge transfer platinum(ii) complex: cytotoxicity and DNA cleavage activities	Dalton transactions (Cambridge, England : 2003)
20175511	20100324	Auxiliary-assisted palladium-catalyzed arylation and alkylation of sp2 and sp3 carbon-hydrogen bonds	Journal of the American Chemical Society
20179869	20100314	1,4-Alkyl migration associated with simultaneous S-C bond cleavage and N-C bond formation in platinum complexes of 2-aminothioethers. Characterization of intramolecular interligand charge transfer phenomenon	Dalton transactions (Cambridge, England : 2003)
21201318	20080116	Chlorido{5-chloro-2-[2-(methyl-sulfanyl)phenyl-diazen-yl]phenyl}-platinum(II)	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Sulfur Compounds

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[15863-41-9]
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[21124-33-4]
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GHS Hazard Statement:	H301 (85.42%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	85
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	139.04557046
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	139.04557046
Rotatable Bond Count:	1
Topological Polar Surface Area:	51.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8