1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one

C17H19NO2S — CID 23723236

IUPAC1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C17H19NO2S/c1-3-5-16(19)18-11-4-6-14(12-18)17(20)13-7-9-15(21-2)10-8-13/h7-10,14H,4,6,11-12H2,1-2H3
InChIKeyOOPPPDYOGGDBDU-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.85
Rot. Bonds3

About 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one

1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one (PubChem CID 23723236) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one
PubChem CID23723236
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1
InChIInChI=1S/C17H19NO2S/c1-3-5-16(19)18-11-4-6-14(12-18)17(20)13-7-9-15(21-2)10-8-13/h7-10,14H,4,6,11-12H2,1-2H3
InChIKeyOOPPPDYOGGDBDU-UHFFFAOYSA-N
XLogP2.85
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one (CID 23723236) is 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC(C(=O)c2ccc(SC)cc2)C1.
What is the InChIKey of 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
The InChIKey is OOPPPDYOGGDBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-5-16(19)18-11-4-6-14(12-18)17(20)13-7-9-15(21-2)10-8-13/h7-10,14H,4,6,11-12H2,1-2H3.
What are the key properties of 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one?
1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one has a molecular weight of 301.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylsulfanylbenzoyl)piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 23723236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).