1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone

C7H12O2S2 — CID 134926746

IUPAC1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
SMILESCC(=O)[C@]1(C)SCCC[S@@]1=O
InChIInChI=1S/C7H12O2S2/c1-6(8)7(2)10-4-3-5-11(7)9/h3-5H2,1-2H3/t7-,11+/m1/s1
InChIKeyYKFFXILIAMVKLN-HQJQHLMTSA-N
MW192.30 g/mol
LogP1.18
Rot. Bonds1

About 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone

1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone (PubChem CID 134926746) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
PubChem CID134926746
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC Name1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone
SMILESCC(=O)[C@]1(C)SCCC[S@@]1=O
InChIInChI=1S/C7H12O2S2/c1-6(8)7(2)10-4-3-5-11(7)9/h3-5H2,1-2H3/t7-,11+/m1/s1
InChIKeyYKFFXILIAMVKLN-HQJQHLMTSA-N
XLogP1.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone?
The IUPAC name of 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone (CID 134926746) is 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone is CC(=O)[C@]1(C)SCCC[S@@]1=O.
What is the InChIKey of 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone?
The InChIKey is YKFFXILIAMVKLN-HQJQHLMTSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-6(8)7(2)10-4-3-5-11(7)9/h3-5H2,1-2H3/t7-,11+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone?
1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone has a molecular weight of 192.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methyl-1-oxo-1,3-dithian-2-yl]ethanone is sourced from PubChem (CID 134926746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).