2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone

C13H11ClO2S — CID 2382051

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C13H11ClO2S/c14-11-5-3-10(4-6-11)8-17-9-12(15)13-2-1-7-16-13/h1-7H,8-9H2
InChIKeyJYQMRDBZBBXHMC-UHFFFAOYSA-N
MW266.75 g/mol
LogP4.05
Rot. Bonds5

About 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone

2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone (PubChem CID 2382051) has the molecular formula C13H11ClO2S and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone
PubChem CID2382051
Molecular FormulaC13H11ClO2S
Molecular Weight266.75 g/mol
Exact Mass266.02
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone
SMILESO=C(CSCc1ccc(Cl)cc1)c1ccco1
InChIInChI=1S/C13H11ClO2S/c14-11-5-3-10(4-6-11)8-17-9-12(15)13-2-1-7-16-13/h1-7H,8-9H2
InChIKeyJYQMRDBZBBXHMC-UHFFFAOYSA-N
XLogP4.05
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone (CID 2382051) is 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone is O=C(CSCc1ccc(Cl)cc1)c1ccco1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone?
The InChIKey is JYQMRDBZBBXHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S/c14-11-5-3-10(4-6-11)8-17-9-12(15)13-2-1-7-16-13/h1-7H,8-9H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone?
2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone has a molecular weight of 266.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-(furan-2-yl)ethanone is sourced from PubChem (CID 2382051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).