S-naphthalen-2-yl benzenecarbothioate

C17H12OS — CID 14866848

IUPACS-naphthalen-2-yl benzenecarbothioate
SMILESO=C(Sc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C17H12OS/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
InChIKeyWXVZCQAFHBNAFL-UHFFFAOYSA-N
MW264.35 g/mol
LogP4.77
Rot. Bonds2

About S-naphthalen-2-yl benzenecarbothioate

S-naphthalen-2-yl benzenecarbothioate (PubChem CID 14866848) has the molecular formula C17H12OS and a molecular weight of 264.35 g/mol. Its IUPAC name is S-naphthalen-2-yl benzenecarbothioate.

Molecular Properties

Compound NameS-naphthalen-2-yl benzenecarbothioate
PubChem CID14866848
Molecular FormulaC17H12OS
Molecular Weight264.35 g/mol
Exact Mass264.06
IUPAC NameS-naphthalen-2-yl benzenecarbothioate
SMILESO=C(Sc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C17H12OS/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
InChIKeyWXVZCQAFHBNAFL-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-naphthalen-2-yl benzenecarbothioate 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 S-naphthalen-2-yl benzenecarbothioate?
The IUPAC name of S-naphthalen-2-yl benzenecarbothioate (CID 14866848) is S-naphthalen-2-yl benzenecarbothioate.
What is the SMILES notation for S-naphthalen-2-yl benzenecarbothioate?
The canonical SMILES for S-naphthalen-2-yl benzenecarbothioate is O=C(Sc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of S-naphthalen-2-yl benzenecarbothioate?
The InChIKey is WXVZCQAFHBNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12OS/c18-17(14-7-2-1-3-8-14)19-16-11-10-13-6-4-5-9-15(13)12-16/h1-12H.
What are the key properties of S-naphthalen-2-yl benzenecarbothioate?
S-naphthalen-2-yl benzenecarbothioate has a molecular weight of 264.35 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-naphthalen-2-yl benzenecarbothioate is sourced from PubChem (CID 14866848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).