3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one

C14H16O3S — CID 19375031

IUPAC3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one
SMILESCCCCSc1ccc(C2=CC(=O)OC2O)cc1
InChIInChI=1S/C14H16O3S/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(15)17-14(12)16/h4-7,9,14,16H,2-3,8H2,1H3
InChIKeyPKXIQNJWZDKSRH-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.84
Rot. Bonds5

About 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one

3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one (PubChem CID 19375031) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one
PubChem CID19375031
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one
SMILESCCCCSc1ccc(C2=CC(=O)OC2O)cc1
InChIInChI=1S/C14H16O3S/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(15)17-14(12)16/h4-7,9,14,16H,2-3,8H2,1H3
InChIKeyPKXIQNJWZDKSRH-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one?
The IUPAC name of 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one (CID 19375031) is 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one?
The canonical SMILES for 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one is CCCCSc1ccc(C2=CC(=O)OC2O)cc1.
What is the InChIKey of 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one?
The InChIKey is PKXIQNJWZDKSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-2-3-8-18-11-6-4-10(5-7-11)12-9-13(15)17-14(12)16/h4-7,9,14,16H,2-3,8H2,1H3.
What are the key properties of 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one?
3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one has a molecular weight of 264.35 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylsulfanylphenyl)-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 19375031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).