methyl 2-chloro-3-sulfanylbenzoate

C8H7ClO2S — CID 70148782

IUPACmethyl 2-chloro-3-sulfanylbenzoate
SMILESCOC(=O)c1cccc(S)c1Cl
InChIInChI=1S/C8H7ClO2S/c1-11-8(10)5-3-2-4-6(12)7(5)9/h2-4,12H,1H3
InChIKeyRUSQTUFIFPBOPW-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.42
Rot. Bonds1

About methyl 2-chloro-3-sulfanylbenzoate

methyl 2-chloro-3-sulfanylbenzoate (PubChem CID 70148782) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is methyl 2-chloro-3-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-sulfanylbenzoate
PubChem CID70148782
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Namemethyl 2-chloro-3-sulfanylbenzoate
SMILESCOC(=O)c1cccc(S)c1Cl
InChIInChI=1S/C8H7ClO2S/c1-11-8(10)5-3-2-4-6(12)7(5)9/h2-4,12H,1H3
InChIKeyRUSQTUFIFPBOPW-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.42
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

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2-chloro-3-sulfanylbenzamide
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methyl 2-chloro-3-ethoxybenzoate
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dimethyl benzene-1,2-dicarboxylate;methane
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methyl 2-chloro-3-prop-2-enylbenzoate
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dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-chloro-3-(difluoromethylsulfonylmethyl)benzoate
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methyl 2-chloro-3-pyridin-4-yloxybenzoate
CID 141188004
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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-sulfanylbenzoate?
The IUPAC name of methyl 2-chloro-3-sulfanylbenzoate (CID 70148782) is methyl 2-chloro-3-sulfanylbenzoate.
What is the SMILES notation for methyl 2-chloro-3-sulfanylbenzoate?
The canonical SMILES for methyl 2-chloro-3-sulfanylbenzoate is COC(=O)c1cccc(S)c1Cl.
What is the InChIKey of methyl 2-chloro-3-sulfanylbenzoate?
The InChIKey is RUSQTUFIFPBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-11-8(10)5-3-2-4-6(12)7(5)9/h2-4,12H,1H3.
What are the key properties of methyl 2-chloro-3-sulfanylbenzoate?
methyl 2-chloro-3-sulfanylbenzoate has a molecular weight of 202.66 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-sulfanylbenzoate is sourced from PubChem (CID 70148782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).