(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one

C14H18O2S — CID 134995765

IUPAC(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one
SMILESCC[C@@H](Sc1ccccc1)[C@H]1CC(=O)CCO1
InChIInChI=1S/C14H18O2S/c1-2-14(13-10-11(15)8-9-16-13)17-12-6-4-3-5-7-12/h3-7,13-14H,2,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyRXEXAPAZWAFMOD-ZIAGYGMSSA-N
MW250.36 g/mol
LogP3.31
Rot. Bonds4

About (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one

(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one (PubChem CID 134995765) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one.

Molecular Properties

Compound Name(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one
PubChem CID134995765
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one
SMILESCC[C@@H](Sc1ccccc1)[C@H]1CC(=O)CCO1
InChIInChI=1S/C14H18O2S/c1-2-14(13-10-11(15)8-9-16-13)17-12-6-4-3-5-7-12/h3-7,13-14H,2,8-10H2,1H3/t13-,14-/m1/s1
InChIKeyRXEXAPAZWAFMOD-ZIAGYGMSSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531604
6-(4-Fluorophenyl)sulfanyl-4-methoxyhexan-2-one
CID 23531607
Ethyl 3-oxo-5-phenylsulfanylpentanoate
CID 11379762
ethyl 5-oxo-1-phenyl-3,4-dihydro-2H-thiopyran-6-carboxylate
CID 13758826
Ethyl 3-oxo-1-phenyl-1lambda4-thiacycloheptene-2-carboxylate
CID 13758828
4-Methoxy-5-phenylsulfanylundecan-2-one
CID 14227224
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
Ethyl 11-phenylsulfanylundecanoate
CID 15652188
(R)-(2-Methoxyoctyl)(phenyl)sulfane
CID 85090303
4-Methoxy-4-phenylsulfanylbutan-2-one
CID 134855251
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one?
The IUPAC name of (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one (CID 134995765) is (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one.
What is the SMILES notation for (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one?
The canonical SMILES for (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one is CC[C@@H](Sc1ccccc1)[C@H]1CC(=O)CCO1.
What is the InChIKey of (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one?
The InChIKey is RXEXAPAZWAFMOD-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-14(13-10-11(15)8-9-16-13)17-12-6-4-3-5-7-12/h3-7,13-14H,2,8-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one?
(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one has a molecular weight of 250.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one is sourced from PubChem (CID 134995765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).