phenyl 2-sulfanylnaphthalene-1-carboxylate

C17H12O2S — CID 91253104

IUPACphenyl 2-sulfanylnaphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(S)ccc2ccccc12
InChIInChI=1S/C17H12O2S/c18-17(19-13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)20/h1-11,20H
InChIKeyCEMVUKSNZFZQIZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.35
Rot. Bonds2

About phenyl 2-sulfanylnaphthalene-1-carboxylate

phenyl 2-sulfanylnaphthalene-1-carboxylate (PubChem CID 91253104) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is phenyl 2-sulfanylnaphthalene-1-carboxylate.

Molecular Properties

Compound Namephenyl 2-sulfanylnaphthalene-1-carboxylate
PubChem CID91253104
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Namephenyl 2-sulfanylnaphthalene-1-carboxylate
SMILESO=C(Oc1ccccc1)c1c(S)ccc2ccccc12
InChIInChI=1S/C17H12O2S/c18-17(19-13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)20/h1-11,20H
InChIKeyCEMVUKSNZFZQIZ-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 2-sulfanylnaphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylnaphthalene-1-carboxylate?
The IUPAC name of phenyl 2-sulfanylnaphthalene-1-carboxylate (CID 91253104) is phenyl 2-sulfanylnaphthalene-1-carboxylate.
What is the SMILES notation for phenyl 2-sulfanylnaphthalene-1-carboxylate?
The canonical SMILES for phenyl 2-sulfanylnaphthalene-1-carboxylate is O=C(Oc1ccccc1)c1c(S)ccc2ccccc12.
What is the InChIKey of phenyl 2-sulfanylnaphthalene-1-carboxylate?
The InChIKey is CEMVUKSNZFZQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O2S/c18-17(19-13-7-2-1-3-8-13)16-14-9-5-4-6-12(14)10-11-15(16)20/h1-11,20H.
What are the key properties of phenyl 2-sulfanylnaphthalene-1-carboxylate?
phenyl 2-sulfanylnaphthalene-1-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-sulfanylnaphthalene-1-carboxylate is sourced from PubChem (CID 91253104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).