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

C9H14N2O2S — CID 79670595

IUPAC3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cccc(CSCC(O)CO)n1
InChIInChI=1S/C9H14N2O2S/c10-9-3-1-2-7(11-9)5-14-6-8(13)4-12/h1-3,8,12-13H,4-6H2,(H2,10,11)
InChIKeyJRLPBIXPSIOLCY-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.25
Rot. Bonds5

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

3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol (PubChem CID 79670595) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
PubChem CID79670595
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
SMILESNc1cccc(CSCC(O)CO)n1
InChIInChI=1S/C9H14N2O2S/c10-9-3-1-2-7(11-9)5-14-6-8(13)4-12/h1-3,8,12-13H,4-6H2,(H2,10,11)
InChIKeyJRLPBIXPSIOLCY-UHFFFAOYSA-N
XLogP0.25
TPSA79.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol (CID 79670595) is 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol is Nc1cccc(CSCC(O)CO)n1.
What is the InChIKey of 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
The InChIKey is JRLPBIXPSIOLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c10-9-3-1-2-7(11-9)5-14-6-8(13)4-12/h1-3,8,12-13H,4-6H2,(H2,10,11).
What are the key properties of 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol?
3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol has a molecular weight of 214.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79670595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).