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

C16H28OS2 — CID 10447560

IUPAC2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one
SMILESCCCCC1=CC(CCSCCCSCC)CC1=O
InChIInChI=1S/C16H28OS2/c1-3-5-7-15-12-14(13-16(15)17)8-11-19-10-6-9-18-4-2/h12,14H,3-11,13H2,1-2H3
InChIKeyLOGAQDZZVVZXKA-UHFFFAOYSA-N
MW300.53 g/mol
LogP4.96
Rot. Bonds11

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

2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one (PubChem CID 10447560) has the molecular formula C16H28OS2 and a molecular weight of 300.53 g/mol. Its IUPAC name is 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one
PubChem CID10447560
Molecular FormulaC16H28OS2
Molecular Weight300.53 g/mol
Exact Mass300.16
IUPAC Name2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one
SMILESCCCCC1=CC(CCSCCCSCC)CC1=O
InChIInChI=1S/C16H28OS2/c1-3-5-7-15-12-14(13-16(15)17)8-11-19-10-6-9-18-4-2/h12,14H,3-11,13H2,1-2H3
InChIKeyLOGAQDZZVVZXKA-UHFFFAOYSA-N
XLogP4.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one?
The IUPAC name of 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one (CID 10447560) is 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one.
What is the SMILES notation for 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one?
The canonical SMILES for 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one is CCCCC1=CC(CCSCCCSCC)CC1=O.
What is the InChIKey of 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one?
The InChIKey is LOGAQDZZVVZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS2/c1-3-5-7-15-12-14(13-16(15)17)8-11-19-10-6-9-18-4-2/h12,14H,3-11,13H2,1-2H3.
What are the key properties of 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one?
2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one has a molecular weight of 300.53 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[2-(3-ethylsulfanylpropylsulfanyl)ethyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10447560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).