3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one

C13H18N2OS — CID 82511771

IUPAC3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCNCC1
InChIInChI=1S/C13H18N2OS/c16-13(15-8-6-14-7-9-15)12(17)10-11-4-2-1-3-5-11/h1-5,12,14,17H,6-10H2
InChIKeyGYNXTXMOUBEJET-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.96
Rot. Bonds3

About 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one

3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one (PubChem CID 82511771) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
PubChem CID82511771
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
SMILESO=C(C(S)Cc1ccccc1)N1CCNCC1
InChIInChI=1S/C13H18N2OS/c16-13(15-8-6-14-7-9-15)12(17)10-11-4-2-1-3-5-11/h1-5,12,14,17H,6-10H2
InChIKeyGYNXTXMOUBEJET-UHFFFAOYSA-N
XLogP0.96
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
1-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107023213
1-(1-oxo-1,4-thiazinan-4-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107025926
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
1-(8-azaspiro[4.5]decan-8-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029334
(2R)-2-benzyl-3-methyl-1-piperazin-1-ylpentan-1-one
CID 170050740
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one?
The IUPAC name of 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one (CID 82511771) is 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one.
What is the SMILES notation for 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one?
The canonical SMILES for 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one is O=C(C(S)Cc1ccccc1)N1CCNCC1.
What is the InChIKey of 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one?
The InChIKey is GYNXTXMOUBEJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c16-13(15-8-6-14-7-9-15)12(17)10-11-4-2-1-3-5-11/h1-5,12,14,17H,6-10H2.
What are the key properties of 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one?
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one has a molecular weight of 250.37 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one is sourced from PubChem (CID 82511771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).