1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol

C12H17NO3S — CID 66461707

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
SMILESCc1cccnc1CC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c1-9-3-2-5-13-11(9)7-12(14)10-4-6-17(15,16)8-10/h2-3,5,10,12,14H,4,6-8H2,1H3
InChIKeyFGTKHGDWWLBHRH-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.73
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol

1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol (PubChem CID 66461707) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
PubChem CID66461707
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol
SMILESCc1cccnc1CC(O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO3S/c1-9-3-2-5-13-11(9)7-12(14)10-4-6-17(15,16)8-10/h2-3,5,10,12,14H,4,6-8H2,1H3
InChIKeyFGTKHGDWWLBHRH-UHFFFAOYSA-N
XLogP0.73
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol (CID 66461707) is 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol is Cc1cccnc1CC(O)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol?
The InChIKey is FGTKHGDWWLBHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-9-3-2-5-13-11(9)7-12(14)10-4-6-17(15,16)8-10/h2-3,5,10,12,14H,4,6-8H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol?
1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol has a molecular weight of 255.34 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(3-methyl-2-pyridinyl)ethanol is sourced from PubChem (CID 66461707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).