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

C6H10O2S2 — CID 10932015

IUPAC1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone
SMILESCC(=O)[C@]1(C)SCC[S@]1=O
InChIInChI=1S/C6H10O2S2/c1-5(7)6(2)9-3-4-10(6)8/h3-4H2,1-2H3/t6-,10-/m1/s1
InChIKeyMSRUDPGKTJHIEK-LHLIQPBNSA-N
MW178.28 g/mol
LogP0.79
Rot. Bonds1

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

1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone (PubChem CID 10932015) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone
PubChem CID10932015
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC Name1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone
SMILESCC(=O)[C@]1(C)SCC[S@]1=O
InChIInChI=1S/C6H10O2S2/c1-5(7)6(2)9-3-4-10(6)8/h3-4H2,1-2H3/t6-,10-/m1/s1
InChIKeyMSRUDPGKTJHIEK-LHLIQPBNSA-N
XLogP0.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone?
The IUPAC name of 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone (CID 10932015) is 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone is CC(=O)[C@]1(C)SCC[S@]1=O.
What is the InChIKey of 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone?
The InChIKey is MSRUDPGKTJHIEK-LHLIQPBNSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-5(7)6(2)9-3-4-10(6)8/h3-4H2,1-2H3/t6-,10-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone?
1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone has a molecular weight of 178.28 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methyl-1-oxo-1,3-dithiolan-2-yl]ethanone is sourced from PubChem (CID 10932015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).