1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol

C15H23NO3S2 — CID 79620069

IUPAC1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1ccc(SCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H23NO3S2/c1-12(17)14-5-7-15(8-6-14)20-11-13-4-3-9-16(10-13)21(2,18)19/h5-8,12-13,17H,3-4,9-11H2,1-2H3
InChIKeyHCGZWKXCTUHGRX-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol

1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol (PubChem CID 79620069) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
PubChem CID79620069
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
SMILESCC(O)c1ccc(SCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C15H23NO3S2/c1-12(17)14-5-7-15(8-6-14)20-11-13-4-3-9-16(10-13)21(2,18)19/h5-8,12-13,17H,3-4,9-11H2,1-2H3
InChIKeyHCGZWKXCTUHGRX-UHFFFAOYSA-N
XLogP2.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
CID 79609797
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613120
3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
1-(3-bromo-4-chlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 115566596
1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrol-3-yl]butan-1-ol
CID 79610729
1-(5-chlorofuran-2-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 106693883
2-(1-methylsulfonylpiperidin-3-yl)-1-pyridazin-4-ylethanol
CID 105113315
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
1-(3,5-dichlorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609528

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol?
The IUPAC name of 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol (CID 79620069) is 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol is CC(O)c1ccc(SCC2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol?
The InChIKey is HCGZWKXCTUHGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-12(17)14-5-7-15(8-6-14)20-11-13-4-3-9-16(10-13)21(2,18)19/h5-8,12-13,17H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol?
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol has a molecular weight of 329.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol is sourced from PubChem (CID 79620069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).