cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one

C11H20O3S — CID 13054620

IUPACcis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C11H20O3S/c1-11(2,3)8-5-6-9(12)10(7-8)15(4,13)14/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyNGTMYCKAOAWZHQ-WCBMZHEXSA-N
MW232.34 g/mol
LogP1.81
Rot. Bonds1

About cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one

cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one (PubChem CID 13054620) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
PubChem CID13054620
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Namecis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](S(C)(=O)=O)C1
InChIInChI=1S/C11H20O3S/c1-11(2,3)8-5-6-9(12)10(7-8)15(4,13)14/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyNGTMYCKAOAWZHQ-WCBMZHEXSA-N
XLogP1.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one (CID 13054620) is cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one is CC(C)(C)[C@H]1CCC(=O)[C@H](S(C)(=O)=O)C1.
What is the InChIKey of cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one?
The InChIKey is NGTMYCKAOAWZHQ-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H20O3S/c1-11(2,3)8-5-6-9(12)10(7-8)15(4,13)14/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1.
What are the key properties of cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one?
cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one has a molecular weight of 232.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one is sourced from PubChem (CID 13054620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).