5-Chloro-2-methoxybenzenethiol

CAT: 0926-AAA76813-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-AAA76813-01Size:50 mg

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CAS Number

768-13-8

MDL Number

MFCD11111069

Smiles

COC1=C (C=C (C=C1) Cl) S

Molecular Formula

C7H7ClOS

Molecular Weight

174.65 g/mol

Controlled

Chemical Information

5-Chloro-2-methoxybenzene-1-thiol

CAS Number	768-13-8
PubChem CID	12772785
IUPAC Name	5-chloro-2-methoxybenzenethiol
Molecular Formula	C7H7ClOS
Molecular Weight	174.65
XLogP	2.9
Topological Polar Surface Area	10.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	110

SMILES

COC1=C(C=C(C=C1)Cl)S

InChI

InChI=1S/C7H7ClOS/c1-9-6-3-2-5(8)4-7(6)10/h2-4,10H,1H3

InChIKey

YNNXBGVXIHSTCN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 768-13-8

CID: 12772785

Formula: C7H7ClOS

MW: 174.65

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	174.65
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	173.9906137
Monoisotopic Mass	173.9906137
Topological Polar Surface Area	10.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	110
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

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