((2-chlorophenyl) ethynyl) (methyl) sulfane

CAT: 0127-OR1086415-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1086415-01Size:250 mg

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CAS Number

1890149-33-3

Purity

95%

Smiles

C (#CSC) c1c (Cl) cccc1

Chemical Information

((2-Chlorophenyl)ethynyl)(methyl)sulfane

CAS Number	1890149-33-3
PubChem CID	177684963
IUPAC Name	1-chloro-2-(2-methylsulfanylethynyl)benzene
Molecular Formula	C9H7ClS
Molecular Weight	182.67
XLogP	3.7
Topological Polar Surface Area	25.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	176

SMILES

CSC#CC1=CC=CC=C1Cl

InChI

InChI=1S/C9H7ClS/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5H,1H3

InChIKey

MTPNBQYLKPULKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1890149-33-3

CID: 177684963

Formula: C9H7ClS

MW: 182.67

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.67
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	181.9956991
Monoisotopic Mass	181.9956991
Topological Polar Surface Area	25.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	176
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1097723-01	(2-Bromo-5-chlorophenyl) (methyl) sulfane
OR1089523-01	(2- (Benzyloxy) -4-chlorophenyl) (methyl) sulfane
OR1090260-01	(4- (Benzyloxy) -2-chlorophenyl) (methyl) sulfane
OR1085584-01	(2-bromo-3-chlorophenyl) (methyl) sulfane
OR1005714	(5-Bromo-2-chlorophenyl) (methyl) sulfane
OR1085450-01	((4-methoxyphenyl) ethynyl) (methyl) sulfane
OR1083257-01	((4-bromophenyl) ethynyl) (methyl) sulfane
OR1091775-01	((4-ethylphenyl) ethynyl) (methyl) sulfane
OR1096029-01	(2-chlorophenyl) (ethyl) sulfane
PC1009617-01	((4-fluorophenyl) ethynyl) (methyl) sulfane

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