4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one

C15H18O2S — CID 155936372

IUPAC4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)CCC1=CC(Sc2ccccc2)OC1=O
InChIInChI=1S/C15H18O2S/c1-11(2)8-9-12-10-14(17-15(12)16)18-13-6-4-3-5-7-13/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyVJMJALKOSVFUMP-UHFFFAOYSA-N
MW262.37 g/mol
LogP4.02
Rot. Bonds5

About 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one

4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one (PubChem CID 155936372) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one.

Molecular Properties

Compound Name4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one
PubChem CID155936372
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one
SMILESCC(C)CCC1=CC(Sc2ccccc2)OC1=O
InChIInChI=1S/C15H18O2S/c1-11(2)8-9-12-10-14(17-15(12)16)18-13-6-4-3-5-7-13/h3-7,10-11,14H,8-9H2,1-2H3
InChIKeyVJMJALKOSVFUMP-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 138970362
Ethyl 2-(phenylsulfanylmethyl)prop-2-enoate
CID 14847032
Methyl 2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate
CID 59498073
methyl (2E)-2-[(4-fluorophenyl)sulfanylmethylidene]hexanoate
CID 67544168
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
3-methyl-2-phenylsulfanyl-2H-furan-5-one
CID 15683774
(4S,5S,7E,10S)-5,9,9-trimethyl-4-phenylsulfanyl-11-oxabicyclo[8.2.1]trideca-1(13),7-diene-6,12-dione
CID 57326845
methyl (E)-2-methyl-4-phenylsulfanylbut-2-enoate
CID 65648761
ethyl (2E,4E)-4-methyl-2-(2-oxoethenyl)-5-phenylsulfanylpenta-2,4-dienoate
CID 134873953
methyl (4R)-4-[(E,2S)-4-phenylsulfanylbut-3-en-2-yl]cyclohexene-1-carboxylate
CID 134875647
1-O-ethyl 7-O-methyl (E,4R)-4-benzylsulfanylhept-2-enedioate
CID 135007414
(2S)-2-[(2S)-5-(benzenesulfonyl)-4-oxopentan-2-yl]-2H-furan-5-one
CID 135013584

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one?
The IUPAC name of 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one (CID 155936372) is 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one.
What is the SMILES notation for 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one?
The canonical SMILES for 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one is CC(C)CCC1=CC(Sc2ccccc2)OC1=O.
What is the InChIKey of 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one?
The InChIKey is VJMJALKOSVFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-11(2)8-9-12-10-14(17-15(12)16)18-13-6-4-3-5-7-13/h3-7,10-11,14H,8-9H2,1-2H3.
What are the key properties of 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one?
4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one has a molecular weight of 262.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-2-phenylsulfanyl-2H-furan-5-one is sourced from PubChem (CID 155936372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).