1- (4-Chlorophenyl) ethane-1-thiol

CAT: 0926-NEA68250-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-NEA68250-01Size:100 mg

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CAS Number

113682-50-1

MDL Number

MFCD10691013

Smiles

CC (C1=CC=C (C=C1) Cl) S

Molecular Formula

C8H9ClS

Molecular Weight

172.68 g/mol

Controlled

Chemical Information

1-(4-Chlorophenyl)ethane-1-thiol

CAS Number	113682-50-1
PubChem CID	13812353
IUPAC Name	1-(4-chlorophenyl)ethanethiol
Molecular Formula	C8H9ClS
Molecular Weight	172.68
XLogP	3
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	97

SMILES

CC(C1=CC=C(C=C1)Cl)S

InChI

InChI=1S/C8H9ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3

InChIKey

PXILIQKXAPCUPZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 113682-50-1

CID: 13812353

Formula: C8H9ClS

MW: 172.68

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	172.68
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	172.0113492
Monoisotopic Mass	172.0113492
Topological Polar Surface Area	1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	97.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
RQB71681-01	1- (2-Chlorophenyl) ethane-1-thiol
NEA68251-01	1- (4-Methoxyphenyl) ethane-1-thiol
ZAB73949-01	2- (4-Methoxyphenoxy) ethane-1-thiol
YDA48788-01	2- (4-Nitrophenoxy) ethane-1-thiol
CSA87687-01	1-[4- (Trifluoromethoxy) phenyl]ethane-1-thiol
QZB62806-01	2- (4-Chlorophenyl) ethane-1-sulfonamide
EAA54246-01	2- (Morpholin-4-yl) ethane-1-thiol
VAA29560-01	2-[ (4-Fluorophenyl) amino]ethane-1-thiol
SAA10966-01	2- (Phenylsulfanyl) ethane-1-thiol
AJB46554-01	1- (2-Methoxyphenyl) ethane-1-thiol

Catalog	Name
AR-D08017-01	1,1-Bis (4-chlorophenyl) ethane
OR1059344-01	1,2-Bis (4-chlorophenyl) ethane
sc-336071	4- (4-chlorophenyl) -1,3-thiazole-2-thiol
OR4211	4- (4-Chlorophenyl) pyrimidine-2-thiol
OR24074	1- (4-chlorophenyl) -2- (4-methylphenyl) ethane-1,2-dione
sc-273016	1- (4-chlorophenyl) -1H-imidazole-2-thiol
OR74840-01	1,2-bis (4-chlorophenyl) ethane-1,2-dione
sc-500862	1,1-Dichloro-2,2-bis (4-chlorophenyl) ethane
sc-302366	1- (4-Chlorophenyl) -4,4-dimethyl-1,4-dihydropyrimidine-2-thiol
sc-314545	4- (4-Chlorophenyl) -1,2,3-thiadiazole-5-thiol