4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one

C13H13ClO2S — CID 13295221

IUPAC4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one
SMILESCCCSC1=C(Cl)C(=O)OC1c1ccccc1
InChIInChI=1S/C13H13ClO2S/c1-2-8-17-12-10(14)13(15)16-11(12)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeySQEYAGWVOQOGMC-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.88
Rot. Bonds4

About 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one

4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one (PubChem CID 13295221) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one
PubChem CID13295221
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one
SMILESCCCSC1=C(Cl)C(=O)OC1c1ccccc1
InChIInChI=1S/C13H13ClO2S/c1-2-8-17-12-10(14)13(15)16-11(12)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeySQEYAGWVOQOGMC-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one?
The IUPAC name of 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one (CID 13295221) is 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one?
The canonical SMILES for 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one is CCCSC1=C(Cl)C(=O)OC1c1ccccc1.
What is the InChIKey of 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one?
The InChIKey is SQEYAGWVOQOGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-2-8-17-12-10(14)13(15)16-11(12)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3.
What are the key properties of 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one?
4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one has a molecular weight of 268.76 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenyl-3-propylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 13295221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).