3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol

C9H14N2O2S — CID 81138238

IUPAC3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCc1ccc(N)c(SCC(O)CO)n1
InChIInChI=1S/C9H14N2O2S/c1-6-2-3-8(10)9(11-6)14-5-7(13)4-12/h2-3,7,12-13H,4-5,10H2,1H3
InChIKeyYAKRDIOKUVGXES-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.42
Rot. Bonds4

About 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol

3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol (PubChem CID 81138238) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
PubChem CID81138238
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol
SMILESCc1ccc(N)c(SCC(O)CO)n1
InChIInChI=1S/C9H14N2O2S/c1-6-2-3-8(10)9(11-6)14-5-7(13)4-12/h2-3,7,12-13H,4-5,10H2,1H3
InChIKeyYAKRDIOKUVGXES-UHFFFAOYSA-N
XLogP0.42
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol (CID 81138238) is 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol is Cc1ccc(N)c(SCC(O)CO)n1.
What is the InChIKey of 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
The InChIKey is YAKRDIOKUVGXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6-2-3-8(10)9(11-6)14-5-7(13)4-12/h2-3,7,12-13H,4-5,10H2,1H3.
What are the key properties of 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol?
3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol has a molecular weight of 214.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-6-methyl-2-pyridinyl)sulfanyl]propane-1,2-diol is sourced from PubChem (CID 81138238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).