(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one

C16H18O3S — CID 164673227

IUPAC(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
SMILESC=C[C@]1(C)COC(=O)C1C(=O)CCSc1ccccc1
InChIInChI=1S/C16H18O3S/c1-3-16(2)11-19-15(18)14(16)13(17)9-10-20-12-7-5-4-6-8-12/h3-8,14H,1,9-11H2,2H3/t14?,16-/m1/s1
InChIKeyHARKGKBJIIHDRY-BZSJEYESSA-N
MW290.38 g/mol
LogP3.10
Rot. Bonds6

About (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one

(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one (PubChem CID 164673227) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one.

Molecular Properties

Compound Name(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
PubChem CID164673227
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one
SMILESC=C[C@]1(C)COC(=O)C1C(=O)CCSc1ccccc1
InChIInChI=1S/C16H18O3S/c1-3-16(2)11-19-15(18)14(16)13(17)9-10-20-12-7-5-4-6-8-12/h3-8,14H,1,9-11H2,2H3/t14?,16-/m1/s1
InChIKeyHARKGKBJIIHDRY-BZSJEYESSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
[2-Methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
CID 154717057
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
Tert-butyl 3-[2-(4-fluorophenyl)sulfanylethyl]-4,4-dimethylpentanoate
CID 71018069
3-(4-Fluorophenyl)sulfanyl-4-propyloxolan-2-one
CID 156225748
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
3,3-Dimethyl-5-(phenylsulfanylmethyl)oxolan-2-one
CID 10082845
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
ethyl (4S)-4-ethenyl-2-hydroxy-4-methyl-2-(2-phenylsulfanylethyl)oxolane-3-carboxylate
CID 11404942

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one?
The IUPAC name of (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one (CID 164673227) is (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one.
What is the SMILES notation for (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one?
The canonical SMILES for (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one is C=C[C@]1(C)COC(=O)C1C(=O)CCSc1ccccc1.
What is the InChIKey of (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one?
The InChIKey is HARKGKBJIIHDRY-BZSJEYESSA-N. The full InChI is InChI=1S/C16H18O3S/c1-3-16(2)11-19-15(18)14(16)13(17)9-10-20-12-7-5-4-6-8-12/h3-8,14H,1,9-11H2,2H3/t14?,16-/m1/s1.
What are the key properties of (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one?
(4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one has a molecular weight of 290.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethenyl-4-methyl-3-(3-phenylsulfanylpropanoyl)oxolan-2-one is sourced from PubChem (CID 164673227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).