1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one

C15H21NO2S — CID 107036847

IUPAC1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCC1CCN(C(=O)C(S)Cc2ccccc2)CC1O
InChIInChI=1S/C15H21NO2S/c1-11-7-8-16(10-13(11)17)15(18)14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14,17,19H,7-10H2,1H3
InChIKeyXMAMVQAINUGRMY-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.76
Rot. Bonds3

About 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one

1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one (PubChem CID 107036847) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
PubChem CID107036847
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
SMILESCC1CCN(C(=O)C(S)Cc2ccccc2)CC1O
InChIInChI=1S/C15H21NO2S/c1-11-7-8-16(10-13(11)17)15(18)14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14,17,19H,7-10H2,1H3
InChIKeyXMAMVQAINUGRMY-UHFFFAOYSA-N
XLogP1.76
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.76
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

2-(aminomethyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 102956893
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621
3-phenyl-2-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 107031432
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107029275
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107229139
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
1-(3-hydroxy-4-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 103900653
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The IUPAC name of 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one (CID 107036847) is 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one is CC1CCN(C(=O)C(S)Cc2ccccc2)CC1O.
What is the InChIKey of 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
The InChIKey is XMAMVQAINUGRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-11-7-8-16(10-13(11)17)15(18)14(19)9-12-5-3-2-4-6-12/h2-6,11,13-14,17,19H,7-10H2,1H3.
What are the key properties of 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one?
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one has a molecular weight of 279.40 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one is sourced from PubChem (CID 107036847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).