(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

C13H16FNO2S — CID 107036045

IUPAC(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(S)ccc2F)C1
InChIInChI=1S/C13H16FNO2S/c1-13(17)5-2-6-15(8-13)12(16)10-7-9(18)3-4-11(10)14/h3-4,7,17-18H,2,5-6,8H2,1H3
InChIKeyHTHHRGDXGJVIDG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.10
Rot. Bonds1

About (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone

(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107036045) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID107036045
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc(S)ccc2F)C1
InChIInChI=1S/C13H16FNO2S/c1-13(17)5-2-6-15(8-13)12(16)10-7-9(18)3-4-11(10)14/h3-4,7,17-18H,2,5-6,8H2,1H3
InChIKeyHTHHRGDXGJVIDG-UHFFFAOYSA-N
XLogP2.10
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
CID 107036053
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107408933
(4-fluoro-2-iodophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344059
(2-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(3-amino-2,5-difluorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107121477
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
(3-methoxy-3-methylpiperidin-1-yl)-(2-methyl-5-sulfanylphenyl)methanone
CID 107396054
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210518
(4-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103354971
(2,4-difluoro-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406836

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 107036045) is (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc(S)ccc2F)C1.
What is the InChIKey of (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is HTHHRGDXGJVIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-13(17)5-2-6-15(8-13)12(16)10-7-9(18)3-4-11(10)14/h3-4,7,17-18H,2,5-6,8H2,1H3.
What are the key properties of (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
(2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 269.34 g/mol, XLogP of 2.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-sulfanylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107036045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).