2-Sulphanylphenol

CAT: 0127-OR5576-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR5576-01Size:5 g

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CAS Number

1121-24-0

Synonyms

2-Mercaptophenol, 2-Hydroxythiophenol

MDL Number

MFCD00040447

Purity

97%

Smiles

Oc1ccccc1S

Chemical Information

Phenol, o-mercapto-(6CI,7CI,8CI)

CAS Number	1121-24-0
PubChem CID	70718
IUPAC Name	2-sulfanylphenol
Molecular Formula	C6H6OS
Molecular Weight	126.18
XLogP	1.7
Topological Polar Surface Area	21.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	74

SMILES

C1=CC=C(C(=C1)O)S

InChI

InChI=1S/C6H6OS/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

InChIKey

VMKYTRPNOVFCGZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1121-24-0

CID: 70718

Formula: C6H6OS

MW: 126.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.18
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	126.01393598
Monoisotopic Mass	126.01393598
Topological Polar Surface Area	21.2 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	74.9
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
OR96957	2-Chloro-5-sulfanylphenol
OR200072	(3-Sulphanylphenyl) methanol
PC1432	2-Methyl-4-nitro-1-[4- (trifluoromethyl) sulphanylphenoxy]benzene
PC1003049-01	2,2,2-Trifluoroethyl 2,2,2-trichloroacetate
PC32719-01	2,2,2,2'-Tetrafluoroacetophenone
OR1009873-01	2,2,2,2-Ethylenedinitrilotetraethanol
PC450293-01	2,2-Difluoroethyl 2,2,2-trifluoroethyl carbonate
PC100568-01	2,2,2-Trifluoroethyl 2-cyanoacetate
PC50050-01	2'-Amino-2,2,2-trifluoroacetophenone
PC500831	2- (2,2,2-Trifluoroethoxy) benzaldehyde

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