1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one

C17H21NOS — CID 121186879

IUPAC1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(=C2CC2)CC1
InChIInChI=1S/C17H21NOS/c19-17(10-13-20-16-4-2-1-3-5-16)18-11-8-15(9-12-18)14-6-7-14/h1-5H,6-13H2
InChIKeyAWTXGBFRNCSISL-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.88
Rot. Bonds4

About 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one

1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one (PubChem CID 121186879) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
PubChem CID121186879
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCC(=C2CC2)CC1
InChIInChI=1S/C17H21NOS/c19-17(10-13-20-16-4-2-1-3-5-16)18-11-8-15(9-12-18)14-6-7-14/h1-5H,6-13H2
InChIKeyAWTXGBFRNCSISL-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 78782073
4-(3-pyridin-4-ylsulfanylpropanoyl)piperazine-1-carboxylic acid
CID 57231998
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
CID 121060504
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
1-(4-cyclopropylidenepiperidin-1-yl)-5-phenylpentane-1,5-dione
CID 121186913
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 71786987
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylethanone
CID 39073681

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one (CID 121186879) is 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one is O=C(CCSc1ccccc1)N1CCC(=C2CC2)CC1.
What is the InChIKey of 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
The InChIKey is AWTXGBFRNCSISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c19-17(10-13-20-16-4-2-1-3-5-16)18-11-8-15(9-12-18)14-6-7-14/h1-5H,6-13H2.
What are the key properties of 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one?
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one has a molecular weight of 287.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 121186879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).