3-butan-2-ylsulfonylcyclohexan-1-one

C10H18O3S — CID 64722021

IUPAC3-butan-2-ylsulfonylcyclohexan-1-one
SMILESCCC(C)S(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C10H18O3S/c1-3-8(2)14(12,13)10-6-4-5-9(11)7-10/h8,10H,3-7H2,1-2H3
InChIKeyAMJMATOYNRWPCI-UHFFFAOYSA-N
MW218.32 g/mol
LogP1.71
Rot. Bonds3

About 3-butan-2-ylsulfonylcyclohexan-1-one

3-butan-2-ylsulfonylcyclohexan-1-one (PubChem CID 64722021) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-butan-2-ylsulfonylcyclohexan-1-one.

Molecular Properties

Compound Name3-butan-2-ylsulfonylcyclohexan-1-one
PubChem CID64722021
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name3-butan-2-ylsulfonylcyclohexan-1-one
SMILESCCC(C)S(=O)(=O)C1CCCC(=O)C1
InChIInChI=1S/C10H18O3S/c1-3-8(2)14(12,13)10-6-4-5-9(11)7-10/h8,10H,3-7H2,1-2H3
InChIKeyAMJMATOYNRWPCI-UHFFFAOYSA-N
XLogP1.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylsulfonylcyclohexan-1-one?
The IUPAC name of 3-butan-2-ylsulfonylcyclohexan-1-one (CID 64722021) is 3-butan-2-ylsulfonylcyclohexan-1-one.
What is the SMILES notation for 3-butan-2-ylsulfonylcyclohexan-1-one?
The canonical SMILES for 3-butan-2-ylsulfonylcyclohexan-1-one is CCC(C)S(=O)(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-butan-2-ylsulfonylcyclohexan-1-one?
The InChIKey is AMJMATOYNRWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-8(2)14(12,13)10-6-4-5-9(11)7-10/h8,10H,3-7H2,1-2H3.
What are the key properties of 3-butan-2-ylsulfonylcyclohexan-1-one?
3-butan-2-ylsulfonylcyclohexan-1-one has a molecular weight of 218.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylsulfonylcyclohexan-1-one is sourced from PubChem (CID 64722021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).