(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one

C6H8O4S — CID 146281487

IUPAC(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCS(=O)(=O)[C@]12C[C@H]1COC2=O
InChIInChI=1S/C6H8O4S/c1-11(8,9)6-2-4(6)3-10-5(6)7/h4H,2-3H2,1H3/t4-,6+/m0/s1
InChIKeyASVWRVSFPLCGMO-UJURSFKZSA-N
MW176.19 g/mol
LogP-0.65
Rot. Bonds1

About (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one

(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 146281487) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID146281487
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Name(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCS(=O)(=O)[C@]12C[C@H]1COC2=O
InChIInChI=1S/C6H8O4S/c1-11(8,9)6-2-4(6)3-10-5(6)7/h4H,2-3H2,1H3/t4-,6+/m0/s1
InChIKeyASVWRVSFPLCGMO-UJURSFKZSA-N
XLogP-0.65
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 146281487) is (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one is CS(=O)(=O)[C@]12C[C@H]1COC2=O.
What is the InChIKey of (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is ASVWRVSFPLCGMO-UJURSFKZSA-N. The full InChI is InChI=1S/C6H8O4S/c1-11(8,9)6-2-4(6)3-10-5(6)7/h4H,2-3H2,1H3/t4-,6+/m0/s1.
What are the key properties of (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 176.19 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-methylsulfonyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 146281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).