4-tert-Butylbenzyl mercaptan - CAS 49543-63-7

Catalog:	BB026727
Product Name:	4-tert-Butylbenzyl mercaptan
CAS:	49543-63-7
Synonyms:	(4-tert-butylphenyl)methanethiol

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Computed Properties

IUPAC Name:	(4-tert-butylphenyl)methanethiol
Description:	4-tert-Butylbenzyl mercaptan (CAS# 49543-63-7) is a useful research chemical.
Molecular Weight:	180.31
Molecular Formula:	C11H16S
Canonical SMILES:	CC(C)(C)C1=CC=C(C=C1)CS
InChI:	InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
InChI Key:	UIYKSYBJKIMANV-UHFFFAOYSA-N
Boiling Point:	102-103 °C (3.1 mmHg)
Density:	0.966 g/cm³
Appearance:	Colorless liquid
MDL:	MFCD00068220
LogP:	3.41390

Publication Number	Title	Priority Date
WO-2021144395-A1	Carboxylic dithiocarbamic acid anhydride compounds and compositions thereof	20200115
EP-3845520-A1	Synthesis of monofunctional thiuram accelerator	20191230
JP-2021109871-A	Synthesis of monofunctional thiuram accelerator	20191230
US-2021198194-A1	Synthesis of monofunctional thiuram accelerator	20191230
WO-2021112251-A1	Azetidine sulfonamide compound	20191206

PMID	Publication Date	Title	Journal
21380424	20110528	Isolation and structural characterization of magic silver clusters protected by 4-(tert-butyl)benzyl mercaptan	Chemical communications (Cambridge, England)
18674901	20080815	Synthesis and biological evaluation of N-mercaptoacylproline and N-mercaptoacylthiazolidine-4-carboxylic acid derivatives as leukotriene A4 hydrolase inhibitors	Bioorganic & medicinal chemistry letters
17154628	20061219	Arylthiolate-protected silver quantum dots	Langmuir : the ACS journal of surfaces and colloids

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[862649-86-3]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.09727168
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.09727168
Rotatable Bond Count:	2
Topological Polar Surface Area:	1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7