S,S-Diphenylsulfilimine monohydrate - CAS 68837-61-6

Catalog:	BB033645
Product Name:	S,S-Diphenylsulfilimine monohydrate
CAS:	68837-61-6
Synonyms:	imino(diphenyl)-lambda4-sulfane;hydrate

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Computed Properties

IUPAC Name:	imino(diphenyl)-λ4-sulfane;hydrate
Description:	S,S-Diphenylsulfilimine monohydrate (CAS# 68837-61-6) is a useful research chemical.
Molecular Weight:	219.30
Molecular Formula:	C12H13NOS
Canonical SMILES:	C1=CC=C(C=C1)S(=N)C2=CC=CC=C2.O
InChI:	InChI=1S/C12H11NS.H2O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H;1H2
InChI Key:	YLGYIQQZVOCMDO-UHFFFAOYSA-N
Boiling Point:	415.7 °C at 760 mmHg
Purity:	> 95.0 % (T)
MDL:	MFCD00149076
LogP:	4.17130

Publication Number	Title	Priority Date
EP-2607361-A1	Thiirane and michael acceptor compounds and their medical use	20111220
US-2011027707-A1	Sn containing hole blocking layer photoconductor	20090729
US-8158315-B2	SN containing hole blocking layer photoconductor	20090729
AU-1069800-A	3-azabicyclo(3.1.0.) hexane derivatives as opiate receptors ligands	19981223
AU-761574-B2	3-azabicyclo(3.1.0.) hexane derivatives as opiate receptors ligands	19981223

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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P273, P301+P312, P330, P391, and P501
Signal Word:	Warning

Complexity:	171
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	219.07178521
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	219.07178521
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0