1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone

C12H22O2S — CID 160529497

IUPAC1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone
SMILESCCS[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C12H22O2S/c1-6-15-12-9(4)7(2)8(3)11(14-12)10(5)13/h7-9,11-12H,6H2,1-5H3/t7-,8-,9?,11?,12-/m0/s1
InChIKeyQVISATLCRUIREQ-MJCQNMSJSA-N
MW230.37 g/mol
LogP2.96
Rot. Bonds3

About 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone

1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone (PubChem CID 160529497) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone
PubChem CID160529497
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone
SMILESCCS[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1C
InChIInChI=1S/C12H22O2S/c1-6-15-12-9(4)7(2)8(3)11(14-12)10(5)13/h7-9,11-12H,6H2,1-5H3/t7-,8-,9?,11?,12-/m0/s1
InChIKeyQVISATLCRUIREQ-MJCQNMSJSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone?
The IUPAC name of 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone (CID 160529497) is 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone?
The canonical SMILES for 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone is CCS[C@@H]1OC(C(C)=O)[C@@H](C)[C@H](C)C1C.
What is the InChIKey of 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone?
The InChIKey is QVISATLCRUIREQ-MJCQNMSJSA-N. The full InChI is InChI=1S/C12H22O2S/c1-6-15-12-9(4)7(2)8(3)11(14-12)10(5)13/h7-9,11-12H,6H2,1-5H3/t7-,8-,9?,11?,12-/m0/s1.
What are the key properties of 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone?
1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone has a molecular weight of 230.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone is sourced from PubChem (CID 160529497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).