4-methylsulfonyl-1-propan-2-ylcyclohexene

C10H18O2S — CID 146581528

IUPAC4-methylsulfonyl-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C10H18O2S/c1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4,8,10H,5-7H2,1-3H3
InChIKeyOXUKCPWBCNWGEH-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.17
Rot. Bonds2

About 4-methylsulfonyl-1-propan-2-ylcyclohexene

4-methylsulfonyl-1-propan-2-ylcyclohexene (PubChem CID 146581528) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-methylsulfonyl-1-propan-2-ylcyclohexene.

Molecular Properties

Compound Name4-methylsulfonyl-1-propan-2-ylcyclohexene
PubChem CID146581528
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name4-methylsulfonyl-1-propan-2-ylcyclohexene
SMILESCC(C)C1=CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C10H18O2S/c1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4,8,10H,5-7H2,1-3H3
InChIKeyOXUKCPWBCNWGEH-UHFFFAOYSA-N
XLogP2.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-propan-2-ylcyclohexene?
The IUPAC name of 4-methylsulfonyl-1-propan-2-ylcyclohexene (CID 146581528) is 4-methylsulfonyl-1-propan-2-ylcyclohexene.
What is the SMILES notation for 4-methylsulfonyl-1-propan-2-ylcyclohexene?
The canonical SMILES for 4-methylsulfonyl-1-propan-2-ylcyclohexene is CC(C)C1=CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 4-methylsulfonyl-1-propan-2-ylcyclohexene?
The InChIKey is OXUKCPWBCNWGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(2)9-4-6-10(7-5-9)13(3,11)12/h4,8,10H,5-7H2,1-3H3.
What are the key properties of 4-methylsulfonyl-1-propan-2-ylcyclohexene?
4-methylsulfonyl-1-propan-2-ylcyclohexene has a molecular weight of 202.32 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-propan-2-ylcyclohexene is sourced from PubChem (CID 146581528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).