4-Methylbenzyl mercaptan

CAT: 0024-sc-262093Size: 10 mLDry Ice: NoHazardous: No

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CAT#:0024-sc-262093Size:10 mL

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CAS Number

4498-99-1

Chemical Information

4-Methylbenzyl mercaptan

CAS Number	4498-99-1
PubChem CID	78252
IUPAC Name	(4-methylphenyl)methanethiol
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	1
Heavy Atom Count	9
Formal Charge	0
Complexity	72

SMILES

CC1=CC=C(C=C1)CS

InChI

InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

InChIKey

AGFYZLVFPSGUIX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4498-99-1

CID: 78252

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	1
Exact Mass	138.05032149
Monoisotopic Mass	138.05032149
Topological Polar Surface Area	1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	72.6
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
sc-226651	4-Fluorobenzyl mercaptan
sc-226544	4-Bromobenzyl mercaptan
sc-336530	4-Trifluoromethylbenzyl mercaptan
sc-336530A	4-Trifluoromethylbenzyl mercaptan
sc-266878	3,4-Dichlorobenzyl mercaptan
sc-232996	4-tert-Butylbenzyl mercaptan
sc-322718	3,4-Difluorobenzyl mercaptan
sc-261521	4- (Trifluoromethoxy) benzyl mercaptan
sc-322718A	3,4-Difluorobenzyl mercaptan
sc-261521A	4- (Trifluoromethoxy) benzyl mercaptan

Catalog	Name
PAA09200-01	2-Methylbenzyl mercaptan
BI7572-01	4-Methoxybenzyl mercaptan
GAA25866	4-Chlorobenzyl Mercaptan
FD36233	2,4-Dichlorobenzyl mercaptan
IEA49924	4- (Trifluoromethyl) benzyl mercaptan
TRC-T774593-50MG	4- Trifluoromethylbenzyl mercaptan-d4
FD36237-01	3,4-Dichlorobenzyl mercaptan
TRC-T219520-1G	2,4,6-Trimethylbenzyl mercaptan
LKB49829-01	4-Bromo-2-fluorobenzyl mercaptan
TRC-T219520-2.5G	2,4,6-Trimethylbenzyl mercaptan (>90%)