1-cyclopentylsulfanyl-4-methylpent-4-en-2-one

C11H18OS — CID 79179966

IUPAC1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CSC1CCCC1
InChIInChI=1S/C11H18OS/c1-9(2)7-10(12)8-13-11-5-3-4-6-11/h11H,1,3-8H2,2H3
InChIKeyBLFJETTVQLPHRC-UHFFFAOYSA-N
MW198.33 g/mol
LogP3.20
Rot. Bonds5

About 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one

1-cyclopentylsulfanyl-4-methylpent-4-en-2-one (PubChem CID 79179966) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one.

Molecular Properties

Compound Name1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
PubChem CID79179966
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
SMILESC=C(C)CC(=O)CSC1CCCC1
InChIInChI=1S/C11H18OS/c1-9(2)7-10(12)8-13-11-5-3-4-6-11/h11H,1,3-8H2,2H3
InChIKeyBLFJETTVQLPHRC-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one?
The IUPAC name of 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one (CID 79179966) is 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one.
What is the SMILES notation for 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one?
The canonical SMILES for 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one is C=C(C)CC(=O)CSC1CCCC1.
What is the InChIKey of 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one?
The InChIKey is BLFJETTVQLPHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-9(2)7-10(12)8-13-11-5-3-4-6-11/h11H,1,3-8H2,2H3.
What are the key properties of 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one?
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one has a molecular weight of 198.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylsulfanyl-4-methylpent-4-en-2-one is sourced from PubChem (CID 79179966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).