3-chloro-4-methoxy-1-benzothiophene-2-thiol

C9H7ClOS2 — CID 130969943

IUPAC3-chloro-4-methoxy-1-benzothiophene-2-thiol
SMILESCOc1cccc2sc(S)c(Cl)c12
InChIInChI=1S/C9H7ClOS2/c1-11-5-3-2-4-6-7(5)8(10)9(12)13-6/h2-4,12H,1H3
InChIKeyRRAQTLLXJQBOHU-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.85
Rot. Bonds1

About 3-chloro-4-methoxy-1-benzothiophene-2-thiol

3-chloro-4-methoxy-1-benzothiophene-2-thiol (PubChem CID 130969943) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 3-chloro-4-methoxy-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name3-chloro-4-methoxy-1-benzothiophene-2-thiol
PubChem CID130969943
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name3-chloro-4-methoxy-1-benzothiophene-2-thiol
SMILESCOc1cccc2sc(S)c(Cl)c12
InChIInChI=1S/C9H7ClOS2/c1-11-5-3-2-4-6-7(5)8(10)9(12)13-6/h2-4,12H,1H3
InChIKeyRRAQTLLXJQBOHU-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-1-benzothiophen-2-amine
CID 130884124
2-fluoro-3,4-dimethoxy-1-benzothiophene
CID 130786112
2-chloro-6-methoxybenzenethiol
CID 91874124
4-ethyl-3-methoxy-1-benzothiophene-2-thiol
CID 131124437
4-methoxy-1-benzothiophene-2,3-dicarbaldehyde
CID 155577490
4-ethoxy-3-fluoro-1-benzothiophene-2-thiol
CID 130792742
3-bromo-4-methoxy-1-benzothiophene-2-carbaldehyde
CID 130901126
ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
4-methoxy-3-methyl-1,2-benzothiazole
CID 58327602
3-chloro-4-(difluoromethoxy)-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23653649
3,4-dichloro-N-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 17070342
2-methoxy-6-(trifluoromethyl)benzenethiol
CID 18417566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-1-benzothiophene-2-thiol?
The IUPAC name of 3-chloro-4-methoxy-1-benzothiophene-2-thiol (CID 130969943) is 3-chloro-4-methoxy-1-benzothiophene-2-thiol.
What is the SMILES notation for 3-chloro-4-methoxy-1-benzothiophene-2-thiol?
The canonical SMILES for 3-chloro-4-methoxy-1-benzothiophene-2-thiol is COc1cccc2sc(S)c(Cl)c12.
What is the InChIKey of 3-chloro-4-methoxy-1-benzothiophene-2-thiol?
The InChIKey is RRAQTLLXJQBOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c1-11-5-3-2-4-6-7(5)8(10)9(12)13-6/h2-4,12H,1H3.
What are the key properties of 3-chloro-4-methoxy-1-benzothiophene-2-thiol?
3-chloro-4-methoxy-1-benzothiophene-2-thiol has a molecular weight of 230.74 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-1-benzothiophene-2-thiol is sourced from PubChem (CID 130969943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).