3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol

C13H19NO4S — CID 65145771

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol
SMILESCOc1c(C)cnc(CC2(O)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H19NO4S/c1-9-7-14-11(10(2)12(9)18-3)6-13(15)4-5-19(16,17)8-13/h7,15H,4-6,8H2,1-3H3
InChIKeyLFOGTSADTBDYCS-UHFFFAOYSA-N
MW285.36 g/mol
LogP0.80
Rot. Bonds3

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol (PubChem CID 65145771) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol
PubChem CID65145771
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol
SMILESCOc1c(C)cnc(CC2(O)CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H19NO4S/c1-9-7-14-11(10(2)12(9)18-3)6-13(15)4-5-19(16,17)8-13/h7,15H,4-6,8H2,1-3H3
InChIKeyLFOGTSADTBDYCS-UHFFFAOYSA-N
XLogP0.80
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991972
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclohexan-1-ol
CID 65142759
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropane-1-carboxylic acid
CID 66024192
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-propan-2-ylcyclobutan-1-ol
CID 103564266
1-[1-hydroxy-2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethyl]cyclopentan-1-ol
CID 103448486
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentyl]-N-methylmethanamine
CID 62724590
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2,2,5,5-tetramethyloxolan-3-ol
CID 79913158
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 65376799
[3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolidin-3-yl]methanol
CID 66058388
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4,4-dimethylthian-3-ol
CID 79955729
2-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]acetamide
CID 49353473
1-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclobutyl]-N-methylmethanamine
CID 65194645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol (CID 65145771) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol is COc1c(C)cnc(CC2(O)CCS(=O)(=O)C2)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is LFOGTSADTBDYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-7-14-11(10(2)12(9)18-3)6-13(15)4-5-19(16,17)8-13/h7,15H,4-6,8H2,1-3H3.
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 285.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 65145771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).