(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one

C13H16O2S — CID 11064407

IUPAC(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-9(2)12-11(13(14)15-12)8-16-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyHONFLTYQACIYHN-RYUDHWBXSA-N
MW236.34 g/mol
LogP2.98
Rot. Bonds4

About (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one

(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one (PubChem CID 11064407) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one
PubChem CID11064407
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one
SMILESCC(C)[C@@H]1OC(=O)[C@H]1CSc1ccccc1
InChIInChI=1S/C13H16O2S/c1-9(2)12-11(13(14)15-12)8-16-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-,12-/m0/s1
InChIKeyHONFLTYQACIYHN-RYUDHWBXSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', '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
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 3-oxo-4-phenylsulfanyl-butanoate
CID 11107407
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-Phenylthio-1-acetoxy-3-tert-butyl-propan-2-one
CID 537354
Methyl 3-methyl-2-phenylsulfanylbutanoate
CID 12865612
Methyl 5-phenylsulfanylpentanoate
CID 12718410
4-Phenylsulfanyl-2-butyl acetate
CID 19889282
[2-Methyl-3-(2-oxoethyl)-5-phenylsulfanylpentan-2-yl] acetate
CID 154717057
Dimethyl (2-(phenylthio)ethyl)malonate
CID 390699
Diethyl ethyl(phenylthio)malonate
CID 3016383
Methyl 5-(4-fluorophenyl)sulfanyl-3-methylpentanoate
CID 57673243

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one?
The IUPAC name of (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one (CID 11064407) is (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one.
What is the SMILES notation for (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one?
The canonical SMILES for (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one is CC(C)[C@@H]1OC(=O)[C@H]1CSc1ccccc1.
What is the InChIKey of (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one?
The InChIKey is HONFLTYQACIYHN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9(2)12-11(13(14)15-12)8-16-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one?
(3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(phenylsulfanylmethyl)-4-propan-2-yloxetan-2-one is sourced from PubChem (CID 11064407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).