2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone

C12H13ClO2S — CID 104693415

IUPAC2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C12H13ClO2S/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9H,5-8H2
InChIKeyFPRJYELQEUTYRR-UHFFFAOYSA-N
MW256.75 g/mol
LogP3.04
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone

2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone (PubChem CID 104693415) has the molecular formula C12H13ClO2S and a molecular weight of 256.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
PubChem CID104693415
Molecular FormulaC12H13ClO2S
Molecular Weight256.75 g/mol
Exact Mass256.03
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)C1CCOC1
InChIInChI=1S/C12H13ClO2S/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9H,5-8H2
InChIKeyFPRJYELQEUTYRR-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone (CID 104693415) is 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone is O=C(CSc1ccc(Cl)cc1)C1CCOC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The InChIKey is FPRJYELQEUTYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S/c13-10-1-3-11(4-2-10)16-8-12(14)9-5-6-15-7-9/h1-4,9H,5-8H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone has a molecular weight of 256.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104693415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).