(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one

C12H14O3S — CID 10933555

IUPAC(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one
SMILESC[C@@H]1OC(S(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C12H14O3S/c1-9-11(13)7-8-12(15-9)16(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?,16?/m0/s1
InChIKeyIVYXBTJSQASMFP-GKMMUAHYSA-N
MW238.31 g/mol
LogP1.89
Rot. Bonds2

About (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one

(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one (PubChem CID 10933555) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one.

Molecular Properties

Compound Name(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one
PubChem CID10933555
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one
SMILESC[C@@H]1OC(S(=O)c2ccccc2)CCC1=O
InChIInChI=1S/C12H14O3S/c1-9-11(13)7-8-12(15-9)16(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?,16?/m0/s1
InChIKeyIVYXBTJSQASMFP-GKMMUAHYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
1-[4-(Benzenesulfonyl)butan-2-yloxy]butan-2-one
CID 11437588
(6S)-2-(benzenesulfonyl)-6-methyloxane
CID 14934397
(2S,6S)-2-(benzenesulfonylmethyl)-6-methyloxane
CID 15305657
Ethyl 4-(benzenesulfonyl)-2-oxobutanoate
CID 135040251
(2R)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]oxan-3-one
CID 139043667
2-[(2-Fluorophenyl)sulfinylmethyl]oxane
CID 64715839
2-[(4-Fluorophenyl)sulfinylmethyl]oxane
CID 64715857
2-[(3-Fluorophenyl)sulfinylmethyl]oxane
CID 80032321
1-(4-Fluorophenyl)sulfinyl-3-methoxypropan-2-one
CID 107511634
1-(2-Fluorophenyl)sulfinyl-3-methoxypropan-2-one
CID 107511639
1-(3-Fluorophenyl)sulfinyl-3-methoxypropan-2-one
CID 107511671

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one?
The IUPAC name of (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one (CID 10933555) is (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one.
What is the SMILES notation for (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one?
The canonical SMILES for (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one is C[C@@H]1OC(S(=O)c2ccccc2)CCC1=O.
What is the InChIKey of (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one?
The InChIKey is IVYXBTJSQASMFP-GKMMUAHYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-9-11(13)7-8-12(15-9)16(14)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3/t9-,12?,16?/m0/s1.
What are the key properties of (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one?
(2S)-6-(benzenesulfinyl)-2-methyloxan-3-one has a molecular weight of 238.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(benzenesulfinyl)-2-methyloxan-3-one is sourced from PubChem (CID 10933555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).