CHLOROETHYLENE BISTHIOCYANATE

General Information

Mainterm	CHLOROETHYLENE BISTHIOCYANATE
CAS Reg.No.(or other ID)	24689-89-2
Regnum	176.300

From www.fda.gov

2D Structure
CID	161463
IUPAC Name	(1-chloro-2-thiocyanatoethyl) thiocyanate
InChI	InChI=1S/C4H3ClN2S2/c5-4(9-3-7)1-8-2-6/h4H,1H2
InChI Key	SJCSGFWXVSRSQA-UHFFFAOYSA-N
Canonical SMILES	C(C(SC#N)Cl)SC#N
Molecular Formula	C4H3ClN2S2
Wikipedia	chloroethylene bisthiocyanate

From Pubchem

Property Name	Property Value
Molecular Weight	178.652
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	164.0
CACTVS Substructure Key Fingerprint	A A A D c Q B j A A B k A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Y A A A A A A A O E Q E C A A A A A A A g Q A A A A A A A A A A A A A B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	98.2
Monoisotopic Mass	177.943
Exact Mass	177.943
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thiocyanates
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Thiocyanates
Alternative Parents	Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives Alkyl chlorides Organochlorides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Sulfenyl compound - Thiocyanate - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).

From ClassyFire