S-(2-formylphenyl) 2-chlorobenzenecarbothioate

C14H9ClO2S — CID 89190786

IUPACS-(2-formylphenyl) 2-chlorobenzenecarbothioate
SMILESO=Cc1ccccc1SC(=O)c1ccccc1Cl
InChIInChI=1S/C14H9ClO2S/c15-12-7-3-2-6-11(12)14(17)18-13-8-4-1-5-10(13)9-16/h1-9H
InChIKeySSWOVCNYSZNRKR-UHFFFAOYSA-N
MW276.74 g/mol
LogP4.09
Rot. Bonds3

About S-(2-formylphenyl) 2-chlorobenzenecarbothioate

S-(2-formylphenyl) 2-chlorobenzenecarbothioate (PubChem CID 89190786) has the molecular formula C14H9ClO2S and a molecular weight of 276.74 g/mol. Its IUPAC name is S-(2-formylphenyl) 2-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-(2-formylphenyl) 2-chlorobenzenecarbothioate
PubChem CID89190786
Molecular FormulaC14H9ClO2S
Molecular Weight276.74 g/mol
Exact Mass276.00
IUPAC NameS-(2-formylphenyl) 2-chlorobenzenecarbothioate
SMILESO=Cc1ccccc1SC(=O)c1ccccc1Cl
InChIInChI=1S/C14H9ClO2S/c15-12-7-3-2-6-11(12)14(17)18-13-8-4-1-5-10(13)9-16/h1-9H
InChIKeySSWOVCNYSZNRKR-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.74
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-formylphenyl) 2-chlorobenzenecarbothioate?
The IUPAC name of S-(2-formylphenyl) 2-chlorobenzenecarbothioate (CID 89190786) is S-(2-formylphenyl) 2-chlorobenzenecarbothioate.
What is the SMILES notation for S-(2-formylphenyl) 2-chlorobenzenecarbothioate?
The canonical SMILES for S-(2-formylphenyl) 2-chlorobenzenecarbothioate is O=Cc1ccccc1SC(=O)c1ccccc1Cl.
What is the InChIKey of S-(2-formylphenyl) 2-chlorobenzenecarbothioate?
The InChIKey is SSWOVCNYSZNRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClO2S/c15-12-7-3-2-6-11(12)14(17)18-13-8-4-1-5-10(13)9-16/h1-9H.
What are the key properties of S-(2-formylphenyl) 2-chlorobenzenecarbothioate?
S-(2-formylphenyl) 2-chlorobenzenecarbothioate has a molecular weight of 276.74 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-formylphenyl) 2-chlorobenzenecarbothioate is sourced from PubChem (CID 89190786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).