4-Methylthiophenol

CAT: 0127-OR43548-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR43548-01Size:25 g

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CAS Number

106-45-6

Synonyms

4-Mercaptotoluene, 4-Methylbenzenethiol

MDL Number

MFCD00004851

Purity

98%

Smiles

Cc1ccc(S)cc1

Storage Conditions

Store at 2-8°C

Chemical Information

4-Methylbenzenethiol

structure in first source

CAS Number	106-45-6
PubChem CID	7811
IUPAC Name	4-methylbenzenethiol
Molecular Formula	C7H8S
Molecular Weight	124.21
XLogP	2.9
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	62

SMILES

CC1=CC=C(C=C1)S

InChI

InChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

InChIKey

WLHCBQAPPJAULW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 106-45-6

CID: 7811

Formula: C7H8S

MW: 124.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	124.21
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	124.03467143
Monoisotopic Mass	124.03467143
Topological Polar Surface Area	1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	62.8
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
OR913154-01	4-Hydroxy-3-methylthiophenol
PC200312	4-Fluoro-3-methylthiophenol
PC7992-01	4-Fluoro-2-methylthiophenol
OR5559	3-Methylthiophenol
OR9990-01	2-Methylthiophenol
OR98237	3-Chloro-2-methylthiophenol
PC01487-01	2-Fluoro-3-methylthiophenol
OR15483-01	5-Chloro-2-methylthiophenol
OR1023558-01	5-Tert-Butyl-2-Methylthiophenol
OR1051978-01	4- (4-Methylthiophenyl) phenylboronic acid

Catalog	Name
sc-323049	4-Chloro-3-methylthiophenol
sc-323136	4-Fluoro-3-methylthiophenol
sc-323031A	4-Chloro-2-methylthiophenol
sc-323180	4-Methoxy-2-methylthiophenol
TAA85805	2-Chloro-6-methylthiophenol
sc-284597A	5-Chloro-2-methylthiophenol
sc-323486	5-Fluoro-2-methylthiophenol
FT175638-01	5-tert-Butyl-2-methylthiophenol
HY-W099255-01	Ethyl 4,4,4,4',4',4'-hexafluoro-DL-valinate
25725310-100g	4,4'-Sulfonyldiphenol (4,4'-Dihydroxydiphenylsulfone)