(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone

C13H17NO2S — CID 107036053

IUPAC(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(S)cc2)C1
InChIInChI=1S/C13H17NO2S/c1-13(16)7-2-8-14(9-13)12(15)10-3-5-11(17)6-4-10/h3-6,16-17H,2,7-9H2,1H3
InChIKeyRPVHBFUKUKEHHP-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.96
Rot. Bonds1

About (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone

(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone (PubChem CID 107036053) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
PubChem CID107036053
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(S)cc2)C1
InChIInChI=1S/C13H17NO2S/c1-13(16)7-2-8-14(9-13)12(15)10-3-5-11(17)6-4-10/h3-6,16-17H,2,7-9H2,1H3
InChIKeyRPVHBFUKUKEHHP-UHFFFAOYSA-N
XLogP1.96
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.96
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

(4-hydroxy-4-methylazepan-1-yl)-(4-sulfanylphenyl)methanone
CID 107408930
(3-hydroxy-3-methylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 115875217
(4-tert-butylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874566
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107036045
(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
(3-hydroxy-3-methylpiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 115874915
(3-hydroxy-3-methylpiperidin-1-yl)-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 115874457
(3-bromo-5-methylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113463392
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
5-(3-hydroxy-3-methylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one
CID 103878855

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone?
The IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone (CID 107036053) is (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone.
What is the SMILES notation for (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone?
The canonical SMILES for (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone is CC1(O)CCCN(C(=O)c2ccc(S)cc2)C1.
What is the InChIKey of (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone?
The InChIKey is RPVHBFUKUKEHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(16)7-2-8-14(9-13)12(15)10-3-5-11(17)6-4-10/h3-6,16-17H,2,7-9H2,1H3.
What are the key properties of (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone?
(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone has a molecular weight of 251.35 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone is sourced from PubChem (CID 107036053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).