S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate

C15H13ClO2S — CID 15576548

IUPACS-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate
SMILESCOc1ccc(Cl)c(CC(=O)Sc2ccccc2)c1
InChIInChI=1S/C15H13ClO2S/c1-18-12-7-8-14(16)11(9-12)10-15(17)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyGDIXFILJYLDSBT-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.21
Rot. Bonds4

About S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate

S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate (PubChem CID 15576548) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate
PubChem CID15576548
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC NameS-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate
SMILESCOc1ccc(Cl)c(CC(=O)Sc2ccccc2)c1
InChIInChI=1S/C15H13ClO2S/c1-18-12-7-8-14(16)11(9-12)10-15(17)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyGDIXFILJYLDSBT-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.21
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-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate?
The IUPAC name of S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate (CID 15576548) is S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate.
What is the SMILES notation for S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate?
The canonical SMILES for S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate is COc1ccc(Cl)c(CC(=O)Sc2ccccc2)c1.
What is the InChIKey of S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate?
The InChIKey is GDIXFILJYLDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c1-18-12-7-8-14(16)11(9-12)10-15(17)19-13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate?
S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate has a molecular weight of 292.79 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(2-chloro-5-methoxyphenyl)ethanethioate is sourced from PubChem (CID 15576548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).