methyl 2-sulfanylbenzoate

C8H8O2S — CID 21009

IUPACmethyl 2-sulfanylbenzoate
SMILESCOC(=O)c1ccccc1S
InChIInChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKeyBAQGCWNPCFABAY-UHFFFAOYSA-N
MW168.22 g/mol
LogP1.76
Rot. Bonds1

About methyl 2-sulfanylbenzoate

methyl 2-sulfanylbenzoate (PubChem CID 21009) has the molecular formula C8H8O2S and a molecular weight of 168.22 g/mol. Its IUPAC name is methyl 2-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-sulfanylbenzoate
PubChem CID21009
Molecular FormulaC8H8O2S
Molecular Weight168.22 g/mol
Exact Mass168.02
IUPAC Namemethyl 2-sulfanylbenzoate
SMILESCOC(=O)c1ccccc1S
InChIInChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChIKeyBAQGCWNPCFABAY-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 51.76
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-sulfanylbenzoate?
The IUPAC name of methyl 2-sulfanylbenzoate (CID 21009) is methyl 2-sulfanylbenzoate.
What is the SMILES notation for methyl 2-sulfanylbenzoate?
The canonical SMILES for methyl 2-sulfanylbenzoate is COC(=O)c1ccccc1S.
What is the InChIKey of methyl 2-sulfanylbenzoate?
The InChIKey is BAQGCWNPCFABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3.
What are the key properties of methyl 2-sulfanylbenzoate?
methyl 2-sulfanylbenzoate has a molecular weight of 168.22 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylbenzoate is sourced from PubChem (CID 21009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).