3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol

C12H19NO3S — CID 79682772

IUPAC3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1c(C)cnc(CSCC(O)CO)c1C
InChIInChI=1S/C12H19NO3S/c1-8-4-13-11(9(2)12(8)16-3)7-17-6-10(15)5-14/h4,10,14-15H,5-7H2,1-3H3
InChIKeyJGXSGTLSSZUPGH-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.29
Rot. Bonds6

About 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol

3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol (PubChem CID 79682772) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol
PubChem CID79682772
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol
SMILESCOc1c(C)cnc(CSCC(O)CO)c1C
InChIInChI=1S/C12H19NO3S/c1-8-4-13-11(9(2)12(8)16-3)7-17-6-10(15)5-14/h4,10,14-15H,5-7H2,1-3H3
InChIKeyJGXSGTLSSZUPGH-UHFFFAOYSA-N
XLogP1.29
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol 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

2-amino-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propan-1-ol
CID 64574563
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 62606138
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyldisulfanyl]ethanol
CID 10658970
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4,5,5-trimethylhexan-2-ol
CID 115788139
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)pent-4-en-2-ol
CID 116660006
5-methoxy-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)hexan-2-ol
CID 105088777
1-cyclopropyl-3-(4-methoxy-3,5-dimethyl-2-pyridinyl)propane-1,2-diol
CID 103457017
3-(diethylamino)-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-3-methylbutan-2-ol
CID 79047638
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 105352765
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353626
2-[3-chloro-2-(chloromethyl)propyl]-4-methoxy-3,5-dimethylpyridine
CID 79447743
1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-4-phenylbutan-2-ol
CID 62608610

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol (CID 79682772) is 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol is COc1c(C)cnc(CSCC(O)CO)c1C.
What is the InChIKey of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is JGXSGTLSSZUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-8-4-13-11(9(2)12(8)16-3)7-17-6-10(15)5-14/h4,10,14-15H,5-7H2,1-3H3.
What are the key properties of 3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 257.35 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 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)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79682772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).