methyl 2-(sulfanylmethyl)benzoate

C9H10O2S — CID 57247006

IUPACmethyl 2-(sulfanylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS
InChIInChI=1S/C9H10O2S/c1-11-9(10)8-5-3-2-4-7(8)6-12/h2-5,12H,6H2,1H3
InChIKeyVEAVVESCIXDWGD-UHFFFAOYSA-N
MW182.24 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-(sulfanylmethyl)benzoate

methyl 2-(sulfanylmethyl)benzoate (PubChem CID 57247006) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is methyl 2-(sulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(sulfanylmethyl)benzoate
PubChem CID57247006
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Namemethyl 2-(sulfanylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS
InChIInChI=1S/C9H10O2S/c1-11-9(10)8-5-3-2-4-7(8)6-12/h2-5,12H,6H2,1H3
InChIKeyVEAVVESCIXDWGD-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.90
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-(sulfanylmethyl)benzoate?
The IUPAC name of methyl 2-(sulfanylmethyl)benzoate (CID 57247006) is methyl 2-(sulfanylmethyl)benzoate.
What is the SMILES notation for methyl 2-(sulfanylmethyl)benzoate?
The canonical SMILES for methyl 2-(sulfanylmethyl)benzoate is COC(=O)c1ccccc1CS.
What is the InChIKey of methyl 2-(sulfanylmethyl)benzoate?
The InChIKey is VEAVVESCIXDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-11-9(10)8-5-3-2-4-7(8)6-12/h2-5,12H,6H2,1H3.
What are the key properties of methyl 2-(sulfanylmethyl)benzoate?
methyl 2-(sulfanylmethyl)benzoate has a molecular weight of 182.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(sulfanylmethyl)benzoate is sourced from PubChem (CID 57247006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).