(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one

C14H16O2S — CID 135039895

IUPAC(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one
SMILESC=C(C)C[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O2S/c1-10(2)8-11-9-13(14(15)16-11)17-12-6-4-3-5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-,13?/m0/s1
InChIKeyCSMOWZKWNUSUOD-AMGKYWFPSA-N
MW248.35 g/mol
LogP3.43
Rot. Bonds4

About (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one

(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one (PubChem CID 135039895) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one
PubChem CID135039895
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one
SMILESC=C(C)C[C@H]1CC(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C14H16O2S/c1-10(2)8-11-9-13(14(15)16-11)17-12-6-4-3-5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-,13?/m0/s1
InChIKeyCSMOWZKWNUSUOD-AMGKYWFPSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(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
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetic acid
CID 44580728
(3S,4R,5R)-4-(2-hydroxyethyl)-3-phenylsulfanyl-5-propyloxolan-2-one
CID 44580774
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one (CID 135039895) is (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one is C=C(C)C[C@H]1CC(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one?
The InChIKey is CSMOWZKWNUSUOD-AMGKYWFPSA-N. The full InChI is InChI=1S/C14H16O2S/c1-10(2)8-11-9-13(14(15)16-11)17-12-6-4-3-5-7-12/h3-7,11,13H,1,8-9H2,2H3/t11-,13?/m0/s1.
What are the key properties of (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one?
(5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one has a molecular weight of 248.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-methylprop-2-enyl)-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 135039895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).