S-(4-cyanophenyl) benzenecarbothioate

C14H9NOS — CID 14569449

IUPACS-(4-cyanophenyl) benzenecarbothioate
SMILESN#Cc1ccc(SC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9NOS/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h1-9H
InChIKeyGUNLHCNUSNJOTD-UHFFFAOYSA-N
MW239.30 g/mol
LogP3.49
Rot. Bonds2

About S-(4-cyanophenyl) benzenecarbothioate

S-(4-cyanophenyl) benzenecarbothioate (PubChem CID 14569449) has the molecular formula C14H9NOS and a molecular weight of 239.30 g/mol. Its IUPAC name is S-(4-cyanophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(4-cyanophenyl) benzenecarbothioate
PubChem CID14569449
Molecular FormulaC14H9NOS
Molecular Weight239.30 g/mol
Exact Mass239.04
IUPAC NameS-(4-cyanophenyl) benzenecarbothioate
SMILESN#Cc1ccc(SC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9NOS/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h1-9H
InChIKeyGUNLHCNUSNJOTD-UHFFFAOYSA-N
XLogP3.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-cyanophenyl) benzenecarbothioate?
The IUPAC name of S-(4-cyanophenyl) benzenecarbothioate (CID 14569449) is S-(4-cyanophenyl) benzenecarbothioate.
What is the SMILES notation for S-(4-cyanophenyl) benzenecarbothioate?
The canonical SMILES for S-(4-cyanophenyl) benzenecarbothioate is N#Cc1ccc(SC(=O)c2ccccc2)cc1.
What is the InChIKey of S-(4-cyanophenyl) benzenecarbothioate?
The InChIKey is GUNLHCNUSNJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NOS/c15-10-11-6-8-13(9-7-11)17-14(16)12-4-2-1-3-5-12/h1-9H.
What are the key properties of S-(4-cyanophenyl) benzenecarbothioate?
S-(4-cyanophenyl) benzenecarbothioate has a molecular weight of 239.30 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-cyanophenyl) benzenecarbothioate is sourced from PubChem (CID 14569449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).