2-Phenylethanethiol

CAT: 0926-FP39722-04Size: 0.25 kgDry Ice: NoHazardous: No

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CAT#:0926-FP39722-04Size:0.25 kg

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CAS Number

4410-99-5

Synonyms

2-Phenylethyl mercaptan; Phenethyl mercaptan

MDL Number

MFCD00004891

Smiles

C1=CC=C (C=C1) CCS

Molecular Formula

C8H10S

Molecular Weight

138.23 g/mol

Controlled

Chemical Information

2-Phenylethanethiol

CAS Number	4410-99-5
PubChem CID	78126
IUPAC Name	2-phenylethanethiol
Molecular Formula	C8H10S
Molecular Weight	138.23
XLogP	2.6
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	9
Formal Charge	0
Complexity	65

SMILES

C1=CC=C(C=C1)CCS

InChI

InChI=1S/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

InChIKey

ZMRFRBHYXOQLDK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4410-99-5

CID: 78126

Formula: C8H10S

MW: 138.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	138.23
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	138.05032149
Monoisotopic Mass	138.05032149
Topological Polar Surface Area	1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	65
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
AAA40737	2,2,2-Trifluoro-N- (2,2,2-trifluoroethyl) acetamide
WYB72229-01	2,2,2-Trifluoroethyl N- (2,2,2-trifluoroethyl) carbamate
FB15824-01	2,2-Bis (hydroxymethyl) -2,2',2''-nitrilotriethanol
IXB41367-01	(2,2-Dimethylpropyl) (2,2,2-trifluoroethyl) amine
HCA63104-01	2- (2,2,2-Trifluoroethyl) aniline
KJD25151-01	2-Ethynylbicyclo[2.2.2]octane
AAC81537-01	2- (2,2,2-Trifluoroethoxy) propanenitrile
IGA88442-01	2- (2,2,2-Trifluoroethyl) benzaldehyde
SAA35195	2,2,2-Trifluoroethoxybenzene
FT34264-01	2,2,2-Tribromoethanol

Catalog	Name
sc-238197	2-Phenylethanethiol
AR-B06527-01	1-Phenylethanethiol
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290342-01	2,2,2-Trifluoroethyl 2,5-bis (2,2,2-trifluoroethoxy) benzoate
TRC-T790240-50MG	2,2,2-Trifluoroethyl 2-Hydroxy-5-(2,2,2-trifluoroethoxy)benzoate
TRC-T790200-100MG	2,2,2-Trifluoroethyl 2,5-Bis(2,2,2-trifluoroethoxy)benzoate