(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one

C14H18O2S — CID 11064848

IUPAC(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)[C@H](C)[C@H]1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-7-12-13(10(2)14(15)16-12)17-11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyMNROCZQQNBDKOH-KGYLQXTDSA-N
MW250.36 g/mol
LogP3.51
Rot. Bonds4

About (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one

(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one (PubChem CID 11064848) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
PubChem CID11064848
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)[C@H](C)[C@H]1Sc1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-7-12-13(10(2)14(15)16-12)17-11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3/t10-,12+,13-/m1/s1
InChIKeyMNROCZQQNBDKOH-KGYLQXTDSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-5-propyloxolan-2-one
CID 44580280
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-hydroxyethyl)-5-propyloxolan-2-one
CID 11174418
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one (CID 11064848) is (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one is CCC[C@@H]1OC(=O)[C@H](C)[C@H]1Sc1ccccc1.
What is the InChIKey of (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one?
The InChIKey is MNROCZQQNBDKOH-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-7-12-13(10(2)14(15)16-12)17-11-8-5-4-6-9-11/h4-6,8-10,12-13H,3,7H2,1-2H3/t10-,12+,13-/m1/s1.
What are the key properties of (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one?
(3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3-methyl-4-phenylsulfanyl-5-propyloxolan-2-one is sourced from PubChem (CID 11064848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).