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

C20H24N2O2S — CID 139654211

IUPAC4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(C)(CCCCOc2ccccc2)CC1=O
InChIInChI=1S/C20H24N2O2S/c1-20(10-6-7-13-24-16-8-4-3-5-9-16)14-17(23)18(15-20)25-19-21-11-12-22(19)2/h3-5,8-9,11-12,15H,6-7,10,13-14H2,1-2H3
InChIKeyCTOCYYMVOLKEID-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.62
Rot. Bonds8

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

4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (PubChem CID 139654211) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
PubChem CID139654211
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one
SMILESCn1ccnc1SC1=CC(C)(CCCCOc2ccccc2)CC1=O
InChIInChI=1S/C20H24N2O2S/c1-20(10-6-7-13-24-16-8-4-3-5-9-16)14-17(23)18(15-20)25-19-21-11-12-22(19)2/h3-5,8-9,11-12,15H,6-7,10,13-14H2,1-2H3
InChIKeyCTOCYYMVOLKEID-UHFFFAOYSA-N
XLogP4.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.62
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 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The IUPAC name of 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one (CID 139654211) is 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one.
What is the SMILES notation for 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The canonical SMILES for 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is Cn1ccnc1SC1=CC(C)(CCCCOc2ccccc2)CC1=O.
What is the InChIKey of 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
The InChIKey is CTOCYYMVOLKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-20(10-6-7-13-24-16-8-4-3-5-9-16)14-17(23)18(15-20)25-19-21-11-12-22(19)2/h3-5,8-9,11-12,15H,6-7,10,13-14H2,1-2H3.
What are the key properties of 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one?
4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one has a molecular weight of 356.49 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-methylimidazol-2-yl)sulfanyl-4-(4-phenoxybutyl)cyclopent-2-en-1-one is sourced from PubChem (CID 139654211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).