3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

C24H32N2O2S — CID 139654196

IUPAC3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCCCCC1=C(Sc2nccn2C)C(=O)CC1(C)CCCCOc1ccccc1
InChIInChI=1S/C24H32N2O2S/c1-4-5-13-20-22(29-23-25-15-16-26(23)3)21(27)18-24(20,2)14-9-10-17-28-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17-18H2,1-3H3
InChIKeyHBUXHFSJGRTBCX-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.18
Rot. Bonds11

About 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one

3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139654196) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139654196
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCCCCC1=C(Sc2nccn2C)C(=O)CC1(C)CCCCOc1ccccc1
InChIInChI=1S/C24H32N2O2S/c1-4-5-13-20-22(29-23-25-15-16-26(23)3)21(27)18-24(20,2)14-9-10-17-28-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17-18H2,1-3H3
InChIKeyHBUXHFSJGRTBCX-UHFFFAOYSA-N
XLogP6.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139654196) is 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is CCCCC1=C(Sc2nccn2C)C(=O)CC1(C)CCCCOc1ccccc1.
What is the InChIKey of 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is HBUXHFSJGRTBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-4-5-13-20-22(29-23-25-15-16-26(23)3)21(27)18-24(20,2)14-9-10-17-28-19-11-7-6-8-12-19/h6-8,11-12,15-16H,4-5,9-10,13-14,17-18H2,1-3H3.
What are the key properties of 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 412.60 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139654196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).