4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one

C12H20O3S — CID 23588828

IUPAC4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one
SMILESCC1CC(=O)C2(CS(=O)(=O)C(C)C)CC12C
InChIInChI=1S/C12H20O3S/c1-8(2)16(14,15)7-12-6-11(12,4)9(3)5-10(12)13/h8-9H,5-7H2,1-4H3
InChIKeyIIITXGITIIKWPP-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.81
Rot. Bonds3

About 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one

4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one (PubChem CID 23588828) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one
PubChem CID23588828
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one
SMILESCC1CC(=O)C2(CS(=O)(=O)C(C)C)CC12C
InChIInChI=1S/C12H20O3S/c1-8(2)16(14,15)7-12-6-11(12,4)9(3)5-10(12)13/h8-9H,5-7H2,1-4H3
InChIKeyIIITXGITIIKWPP-UHFFFAOYSA-N
XLogP1.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one (CID 23588828) is 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one is CC1CC(=O)C2(CS(=O)(=O)C(C)C)CC12C.
What is the InChIKey of 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one?
The InChIKey is IIITXGITIIKWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-8(2)16(14,15)7-12-6-11(12,4)9(3)5-10(12)13/h8-9H,5-7H2,1-4H3.
What are the key properties of 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one?
4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one has a molecular weight of 244.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-(propan-2-ylsulfonylmethyl)bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 23588828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).