3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one

C19H24O2S — CID 101371442

IUPAC3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one
SMILESCCCC/C(=C\S(=O)c1ccc(C)cc1)C1=CC(=O)CCC1
InChIInChI=1S/C19H24O2S/c1-3-4-6-17(16-7-5-8-18(20)13-16)14-22(21)19-11-9-15(2)10-12-19/h9-14H,3-8H2,1-2H3/b17-14+
InChIKeyWNPHNDQMURJMNE-SAPNQHFASA-N
MW316.47 g/mol
LogP4.86
Rot. Bonds6

About 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one

3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one (PubChem CID 101371442) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one
PubChem CID101371442
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one
SMILESCCCC/C(=C\S(=O)c1ccc(C)cc1)C1=CC(=O)CCC1
InChIInChI=1S/C19H24O2S/c1-3-4-6-17(16-7-5-8-18(20)13-16)14-22(21)19-11-9-15(2)10-12-19/h9-14H,3-8H2,1-2H3/b17-14+
InChIKeyWNPHNDQMURJMNE-SAPNQHFASA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one (CID 101371442) is 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one is CCCC/C(=C\S(=O)c1ccc(C)cc1)C1=CC(=O)CCC1.
What is the InChIKey of 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is WNPHNDQMURJMNE-SAPNQHFASA-N. The full InChI is InChI=1S/C19H24O2S/c1-3-4-6-17(16-7-5-8-18(20)13-16)14-22(21)19-11-9-15(2)10-12-19/h9-14H,3-8H2,1-2H3/b17-14+.
What are the key properties of 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one?
3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 316.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-(4-methylphenyl)sulfinylhex-1-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 101371442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).