methyl 2,3-dichloro-4-sulfanylbenzoate

C8H6Cl2O2S — CID 155819751

IUPACmethyl 2,3-dichloro-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-12-8(11)4-2-3-5(13)7(10)6(4)9/h2-3,13H,1H3
InChIKeySTXGUQSLMVSYCS-UHFFFAOYSA-N
MW237.11 g/mol
LogP3.07
Rot. Bonds1

About methyl 2,3-dichloro-4-sulfanylbenzoate

methyl 2,3-dichloro-4-sulfanylbenzoate (PubChem CID 155819751) has the molecular formula C8H6Cl2O2S and a molecular weight of 237.11 g/mol. Its IUPAC name is methyl 2,3-dichloro-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-4-sulfanylbenzoate
PubChem CID155819751
Molecular FormulaC8H6Cl2O2S
Molecular Weight237.11 g/mol
Exact Mass235.95
IUPAC Namemethyl 2,3-dichloro-4-sulfanylbenzoate
SMILESCOC(=O)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C8H6Cl2O2S/c1-12-8(11)4-2-3-5(13)7(10)6(4)9/h2-3,13H,1H3
InChIKeySTXGUQSLMVSYCS-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-4-sulfanylbenzoate?
The IUPAC name of methyl 2,3-dichloro-4-sulfanylbenzoate (CID 155819751) is methyl 2,3-dichloro-4-sulfanylbenzoate.
What is the SMILES notation for methyl 2,3-dichloro-4-sulfanylbenzoate?
The canonical SMILES for methyl 2,3-dichloro-4-sulfanylbenzoate is COC(=O)c1ccc(S)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3-dichloro-4-sulfanylbenzoate?
The InChIKey is STXGUQSLMVSYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2S/c1-12-8(11)4-2-3-5(13)7(10)6(4)9/h2-3,13H,1H3.
What are the key properties of methyl 2,3-dichloro-4-sulfanylbenzoate?
methyl 2,3-dichloro-4-sulfanylbenzoate has a molecular weight of 237.11 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-4-sulfanylbenzoate is sourced from PubChem (CID 155819751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).