(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one

C23H32OS — CID 175525273

IUPAC(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
SMILESCSc1ccccc1CCCCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C23H32OS/c1-18-10-9-17-23(2,3)21(18)16-15-20(24)13-7-5-11-19-12-6-8-14-22(19)25-4/h6,8,10,12,14-16,21H,5,7,9,11,13,17H2,1-4H3/b16-15+
InChIKeyJGSKMUFAQFQKGB-FOCLMDBBSA-N
MW356.58 g/mol
LogP6.63
Rot. Bonds8

About (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one

(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one (PubChem CID 175525273) has the molecular formula C23H32OS and a molecular weight of 356.58 g/mol. Its IUPAC name is (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one.

Molecular Properties

Compound Name(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
PubChem CID175525273
Molecular FormulaC23H32OS
Molecular Weight356.58 g/mol
Exact Mass356.22
IUPAC Name(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
SMILESCSc1ccccc1CCCCC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C23H32OS/c1-18-10-9-17-23(2,3)21(18)16-15-20(24)13-7-5-11-19-12-6-8-14-22(19)25-4/h6,8,10,12,14-16,21H,5,7,9,11,13,17H2,1-4H3/b16-15+
InChIKeyJGSKMUFAQFQKGB-FOCLMDBBSA-N
XLogP6.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one?
The IUPAC name of (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one (CID 175525273) is (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one.
What is the SMILES notation for (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one?
The canonical SMILES for (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one is CSc1ccccc1CCCCC(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one?
The InChIKey is JGSKMUFAQFQKGB-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H32OS/c1-18-10-9-17-23(2,3)21(18)16-15-20(24)13-7-5-11-19-12-6-8-14-22(19)25-4/h6,8,10,12,14-16,21H,5,7,9,11,13,17H2,1-4H3/b16-15+.
What are the key properties of (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one?
(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one has a molecular weight of 356.58 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one is sourced from PubChem (CID 175525273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).