5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one

C17H25NOS — CID 147218759

IUPAC5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CN1CCC(SC2CC2)C1)C1CC=C(C)C(=O)C1
InChIInChI=1S/C17H25NOS/c1-12-3-4-14(9-17(12)19)13(2)10-18-8-7-16(11-18)20-15-5-6-15/h3,14-16H,2,4-11H2,1H3
InChIKeyCGQLDTHWYDQPTB-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.44
Rot. Bonds5

About 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one

5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 147218759) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID147218759
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CN1CCC(SC2CC2)C1)C1CC=C(C)C(=O)C1
InChIInChI=1S/C17H25NOS/c1-12-3-4-14(9-17(12)19)13(2)10-18-8-7-16(11-18)20-15-5-6-15/h3,14-16H,2,4-11H2,1H3
InChIKeyCGQLDTHWYDQPTB-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-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 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 147218759) is 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one is C=C(CN1CCC(SC2CC2)C1)C1CC=C(C)C(=O)C1.
What is the InChIKey of 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is CGQLDTHWYDQPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-12-3-4-14(9-17(12)19)13(2)10-18-8-7-16(11-18)20-15-5-6-15/h3,14-16H,2,4-11H2,1H3.
What are the key properties of 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 291.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-cyclopropylsulfanylpyrrolidin-1-yl)prop-1-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 147218759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).