2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one

C17H30OS2 — CID 10335819

IUPAC2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one
SMILESCCCCC1=CC(CCCSCCCSCC)CC1=O
InChIInChI=1S/C17H30OS2/c1-3-5-9-16-13-15(14-17(16)18)8-6-10-20-12-7-11-19-4-2/h13,15H,3-12,14H2,1-2H3
InChIKeyTYQIYPXIPAVJHU-UHFFFAOYSA-N
MW314.56 g/mol
LogP5.35
Rot. Bonds12

About 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one

2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one (PubChem CID 10335819) has the molecular formula C17H30OS2 and a molecular weight of 314.56 g/mol. Its IUPAC name is 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one
PubChem CID10335819
Molecular FormulaC17H30OS2
Molecular Weight314.56 g/mol
Exact Mass314.17
IUPAC Name2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one
SMILESCCCCC1=CC(CCCSCCCSCC)CC1=O
InChIInChI=1S/C17H30OS2/c1-3-5-9-16-13-15(14-17(16)18)8-6-10-20-12-7-11-19-4-2/h13,15H,3-12,14H2,1-2H3
InChIKeyTYQIYPXIPAVJHU-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.56
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one?
The IUPAC name of 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one (CID 10335819) is 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one is CCCCC1=CC(CCCSCCCSCC)CC1=O.
What is the InChIKey of 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one?
The InChIKey is TYQIYPXIPAVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30OS2/c1-3-5-9-16-13-15(14-17(16)18)8-6-10-20-12-7-11-19-4-2/h13,15H,3-12,14H2,1-2H3.
What are the key properties of 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one?
2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one has a molecular weight of 314.56 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[3-(3-ethylsulfanylpropylsulfanyl)propyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10335819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).