5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one

C16H20O2S — CID 134899606

IUPAC5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one
SMILESCCCCCC1(C)OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-4-8-11-16(2)14(12-15(17)18-16)19-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyMOMQDRCEBYEDSL-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.56
Rot. Bonds6

About 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one

5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one (PubChem CID 134899606) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one.

Molecular Properties

Compound Name5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one
PubChem CID134899606
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one
SMILESCCCCCC1(C)OC(=O)C=C1Sc1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-4-8-11-16(2)14(12-15(17)18-16)19-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3
InChIKeyMOMQDRCEBYEDSL-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)sulfanyl-5,5-dimethylfuran-2-one
CID 10537890
5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
4-(Phenylthio)-1-oxaspiro[4.4]non-3-en-2-one
CID 586337
3-phenylsulfanyl-2-propan-2-yl-2H-furan-5-one
CID 336045
1,1-Dimethyl-2-(phenylthio)-2,3-butadienyl acetate
CID 373326
methyl (Z)-3-phenylsulfanylnon-2-enoate
CID 11471462
5,5-Dimethyl-4-(4-methylphenyl)sulfanylfuran-2-one
CID 10561683
(2-Methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
CID 11715634
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790
1-Pentyl-[1]benzothiolo[2,3-c]pyran-3-one
CID 14638058
4-Phenyl-3-phenylsulfanyl-1-oxaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 164667125

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one?
The IUPAC name of 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one (CID 134899606) is 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one.
What is the SMILES notation for 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one?
The canonical SMILES for 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one is CCCCCC1(C)OC(=O)C=C1Sc1ccccc1.
What is the InChIKey of 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one?
The InChIKey is MOMQDRCEBYEDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2S/c1-3-4-8-11-16(2)14(12-15(17)18-16)19-13-9-6-5-7-10-13/h5-7,9-10,12H,3-4,8,11H2,1-2H3.
What are the key properties of 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one?
5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one has a molecular weight of 276.40 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-pentyl-4-phenylsulfanylfuran-2-one is sourced from PubChem (CID 134899606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).