ethyl 4-sulfanylbenzoate

C9H10O2S — CID 10845149

IUPACethyl 4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)cc1
InChIInChI=1S/C9H10O2S/c1-2-11-9(10)7-3-5-8(12)6-4-7/h3-6,12H,2H2,1H3
InChIKeyNBBWLOJCZSYDAD-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.15
Rot. Bonds2

About ethyl 4-sulfanylbenzoate

ethyl 4-sulfanylbenzoate (PubChem CID 10845149) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is ethyl 4-sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-sulfanylbenzoate
PubChem CID10845149
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Nameethyl 4-sulfanylbenzoate
SMILESCCOC(=O)c1ccc(S)cc1
InChIInChI=1S/C9H10O2S/c1-2-11-9(10)7-3-5-8(12)6-4-7/h3-6,12H,2H2,1H3
InChIKeyNBBWLOJCZSYDAD-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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 ethyl 4-sulfanylbenzoate?
The IUPAC name of ethyl 4-sulfanylbenzoate (CID 10845149) is ethyl 4-sulfanylbenzoate.
What is the SMILES notation for ethyl 4-sulfanylbenzoate?
The canonical SMILES for ethyl 4-sulfanylbenzoate is CCOC(=O)c1ccc(S)cc1.
What is the InChIKey of ethyl 4-sulfanylbenzoate?
The InChIKey is NBBWLOJCZSYDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-2-11-9(10)7-3-5-8(12)6-4-7/h3-6,12H,2H2,1H3.
What are the key properties of ethyl 4-sulfanylbenzoate?
ethyl 4-sulfanylbenzoate has a molecular weight of 182.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-sulfanylbenzoate is sourced from PubChem (CID 10845149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).