3,4-Dimethylbenzenethiol

CAT: 0024-sc-226239Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-226239Size:1 g

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CAS Number

18800-53-8

Chemical Information

3,4-Xylenethiol

CAS Number	18800-53-8
PubChem CID	87799
IUPAC Name	3,4-dimethylbenzenethiol
Molecular Formula	C8H10S
Molecular Weight	138.23
XLogP	3.3
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	90

SMILES

CC1=C(C=C(C=C1)S)C

InChI

InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

InChIKey

IDKCKPBAFOIONK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18800-53-8

CID: 87799

Formula: C8H10S

MW: 138.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	138.23
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	138.05032149
Monoisotopic Mass	138.05032149
Topological Polar Surface Area	1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	90.6
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
RG-D091387-01	3,4-Dimethylbenzenethiol
AR-V01897-01	2,4-Dimethylbenzenethiol
OR1088408-01	3-chloro-2,4-dimethylbenzenethiol
RG-D091384-01	2,3-Dimethylbenzenethiol
OR1085989-01	5-Chloro-2,4-dimethylbenzenethiol
EAA00161-01	2,5-Dimethylbenzenethiol
RG-D091386-01	2,6-Dimethylbenzenethiol
B810001	Butyric Anhydride-3,3,3',3',4,4,4,4',4',4'-d10
163932	DL-Homocystine-3,3,3’,3’,4,4,4’,4’-d8
TRC-H591292-250MG	DL-Homocystine-3,3,3',3',4,4,4',4'-d8