1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one

C9H15NO3S — CID 131036797

IUPAC1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C9H15NO3S/c1-3-9(11)10-6-4-8(5-7-10)14(2,12)13/h3,8H,1,4-7H2,2H3
InChIKeyPCPQPAVNIWXNTP-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.21
Rot. Bonds2

About 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one

1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 131036797) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
PubChem CID131036797
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(S(C)(=O)=O)CC1
InChIInChI=1S/C9H15NO3S/c1-3-9(11)10-6-4-8(5-7-10)14(2,12)13/h3,8H,1,4-7H2,2H3
InChIKeyPCPQPAVNIWXNTP-UHFFFAOYSA-N
XLogP0.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-methylsulfonylpiperidin-1-yl)prop-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 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one (CID 131036797) is 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is PCPQPAVNIWXNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-9(11)10-6-4-8(5-7-10)14(2,12)13/h3,8H,1,4-7H2,2H3.
What are the key properties of 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 217.29 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 131036797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).