4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one

C11H16O3S — CID 90084886

IUPAC4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one
SMILESC=C1C=C(S(=O)(=O)C(C)(C)C)CCC1=O
InChIInChI=1S/C11H16O3S/c1-8-7-9(5-6-10(8)12)15(13,14)11(2,3)4/h7H,1,5-6H2,2-4H3
InChIKeyRBHIBXVIZSMAAF-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.00
Rot. Bonds1

About 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one

4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one (PubChem CID 90084886) has the molecular formula C11H16O3S and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one
PubChem CID90084886
Molecular FormulaC11H16O3S
Molecular Weight228.31 g/mol
Exact Mass228.08
IUPAC Name4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one
SMILESC=C1C=C(S(=O)(=O)C(C)(C)C)CCC1=O
InChIInChI=1S/C11H16O3S/c1-8-7-9(5-6-10(8)12)15(13,14)11(2,3)4/h7H,1,5-6H2,2-4H3
InChIKeyRBHIBXVIZSMAAF-UHFFFAOYSA-N
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one?
The IUPAC name of 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one (CID 90084886) is 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one.
What is the SMILES notation for 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one?
The canonical SMILES for 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one is C=C1C=C(S(=O)(=O)C(C)(C)C)CCC1=O.
What is the InChIKey of 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one?
The InChIKey is RBHIBXVIZSMAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S/c1-8-7-9(5-6-10(8)12)15(13,14)11(2,3)4/h7H,1,5-6H2,2-4H3.
What are the key properties of 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one?
4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one has a molecular weight of 228.31 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-methylidenecyclohex-3-en-1-one is sourced from PubChem (CID 90084886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).