1-butan-2-ylidene-4-methylsulfonylcyclohexane

C11H20O2S — CID 123347200

IUPAC1-butan-2-ylidene-4-methylsulfonylcyclohexane
SMILESCCC(C)=C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h11H,4-8H2,1-3H3/b10-9-
InChIKeySCDGWCJLMSXBSV-KTKRTIGZSA-N
MW216.35 g/mol
LogP2.70
Rot. Bonds2

About 1-butan-2-ylidene-4-methylsulfonylcyclohexane

1-butan-2-ylidene-4-methylsulfonylcyclohexane (PubChem CID 123347200) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-butan-2-ylidene-4-methylsulfonylcyclohexane.

Molecular Properties

Compound Name1-butan-2-ylidene-4-methylsulfonylcyclohexane
PubChem CID123347200
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-butan-2-ylidene-4-methylsulfonylcyclohexane
SMILESCCC(C)=C1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C11H20O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h11H,4-8H2,1-3H3/b10-9-
InChIKeySCDGWCJLMSXBSV-KTKRTIGZSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-butan-2-ylidene-4-methylsulfonylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4,4a,5a,6,7,8,9-Decahydrodibenzothiophene 5,5-dioxide
CID 85903459
(E)-3-methyl-2-methylsulfonylnon-2-ene
CID 134851608
(2S,5R)-2,3,4,5-tetraethyl-2,5-dihydrothiophene 1,1-dioxide
CID 162413317
(7aS)-3-methyl-2,4,5,6,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 162413490
(E)-4-(2-methylsulfonylethyl)hept-3-ene
CID 90474647
5,6-dimethyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 13330835
3,4,6,6-Tetramethyl-2,5-dihydrothiopyran 1,1-dioxide
CID 22943738
4-(4,8-Dimethylnona-3,7-dienyl)-2,3-dihydrothiophene 1,1-dioxide
CID 53933131
2,5-Diethyl-3,4-dimethyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001463
3,4-Dibutyl-2,5-dihydrothiophene 1,1-dioxide
CID 67001464
3,4-Dimethyl-2,5-dipropyl-2,5-dihydrothiophene 1,1-dioxide
CID 67002011
3-Hexyl-4-methyl-2,5-dihydrothiophene 1,1-dioxide
CID 67002063

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylidene-4-methylsulfonylcyclohexane?
The IUPAC name of 1-butan-2-ylidene-4-methylsulfonylcyclohexane (CID 123347200) is 1-butan-2-ylidene-4-methylsulfonylcyclohexane.
What is the SMILES notation for 1-butan-2-ylidene-4-methylsulfonylcyclohexane?
The canonical SMILES for 1-butan-2-ylidene-4-methylsulfonylcyclohexane is CCC(C)=C1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-butan-2-ylidene-4-methylsulfonylcyclohexane?
The InChIKey is SCDGWCJLMSXBSV-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H20O2S/c1-4-9(2)10-5-7-11(8-6-10)14(3,12)13/h11H,4-8H2,1-3H3/b10-9-.
What are the key properties of 1-butan-2-ylidene-4-methylsulfonylcyclohexane?
1-butan-2-ylidene-4-methylsulfonylcyclohexane has a molecular weight of 216.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylidene-4-methylsulfonylcyclohexane is sourced from PubChem (CID 123347200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).