2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol

C12H18N2O3S — CID 82216532

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
SMILESCN(CC(O)c1ccncc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O3S/c1-14(11-4-7-18(16,17)9-11)8-12(15)10-2-5-13-6-3-10/h2-3,5-6,11-12,15H,4,7-9H2,1H3
InChIKeyXUPWWZABRKUHLZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.23
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol (PubChem CID 82216532) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
PubChem CID82216532
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
SMILESCN(CC(O)c1ccncc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H18N2O3S/c1-14(11-4-7-18(16,17)9-11)8-12(15)10-2-5-13-6-3-10/h2-3,5-6,11-12,15H,4,7-9H2,1H3
InChIKeyXUPWWZABRKUHLZ-UHFFFAOYSA-N
XLogP0.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
3-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-ol
CID 115941523
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpropanoic acid
CID 43648891
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-(2-methylpropylamino)propan-2-ol
CID 115474959
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
3-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 125168925
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-phenylpropanimidamide
CID 64537074
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol (CID 82216532) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol is CN(CC(O)c1ccncc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol?
The InChIKey is XUPWWZABRKUHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-14(11-4-7-18(16,17)9-11)8-12(15)10-2-5-13-6-3-10/h2-3,5-6,11-12,15H,4,7-9H2,1H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol has a molecular weight of 270.35 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol is sourced from PubChem (CID 82216532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).