(2S)-2-methyl-6-phenylsulfanyloxan-3-one

C12H14O2S — CID 131850846

IUPAC(2S)-2-methyl-6-phenylsulfanyloxan-3-one
SMILESC[C@@H]1OC(Sc2ccccc2)CCC1=O
InChIInChI=1S/C12H14O2S/c1-9-11(13)7-8-12(14-9)15-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?/m0/s1
InChIKeyLGIAYWPYLDIBSO-QHGLUPRGSA-N
MW222.31 g/mol
LogP2.87
Rot. Bonds2

About (2S)-2-methyl-6-phenylsulfanyloxan-3-one

(2S)-2-methyl-6-phenylsulfanyloxan-3-one (PubChem CID 131850846) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S)-2-methyl-6-phenylsulfanyloxan-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-6-phenylsulfanyloxan-3-one
PubChem CID131850846
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name(2S)-2-methyl-6-phenylsulfanyloxan-3-one
SMILESC[C@@H]1OC(Sc2ccccc2)CCC1=O
InChIInChI=1S/C12H14O2S/c1-9-11(13)7-8-12(14-9)15-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?/m0/s1
InChIKeyLGIAYWPYLDIBSO-QHGLUPRGSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 538985
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
5(S)-5-Methyl-2-(phenylthio)-dihydrofuran-2(3H)-one
CID 10262470
Methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
1-Methoxy-1-(phenylsulfanyl)acetone
CID 12617819
3,3-Dimethoxy-1-phenylsulfanylpentan-2-one
CID 15731024
(2R,3R,5S,6R)-3,5-dimethyl-6-phenylsulfanyloxane-2-carbaldehyde
CID 102089669
[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
CID 102161094
(1-Oxo-1-phenylsulfanylpentan-2-yl) acetate
CID 134976097
(2R)-2-[(1R)-1-phenylsulfanylpropyl]oxan-4-one
CID 134995765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-phenylsulfanyloxan-3-one?
The IUPAC name of (2S)-2-methyl-6-phenylsulfanyloxan-3-one (CID 131850846) is (2S)-2-methyl-6-phenylsulfanyloxan-3-one.
What is the SMILES notation for (2S)-2-methyl-6-phenylsulfanyloxan-3-one?
The canonical SMILES for (2S)-2-methyl-6-phenylsulfanyloxan-3-one is C[C@@H]1OC(Sc2ccccc2)CCC1=O.
What is the InChIKey of (2S)-2-methyl-6-phenylsulfanyloxan-3-one?
The InChIKey is LGIAYWPYLDIBSO-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9-11(13)7-8-12(14-9)15-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?/m0/s1.
What are the key properties of (2S)-2-methyl-6-phenylsulfanyloxan-3-one?
(2S)-2-methyl-6-phenylsulfanyloxan-3-one has a molecular weight of 222.31 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-phenylsulfanyloxan-3-one is sourced from PubChem (CID 131850846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).