3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol

C8H12N2O2S — CID 79682879

IUPAC3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1cnccn1
InChIInChI=1S/C8H12N2O2S/c11-4-8(12)6-13-5-7-3-9-1-2-10-7/h1-3,8,11-12H,4-6H2
InChIKeyNNORWJPAZBGTKE-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.06
Rot. Bonds5

About 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol

3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79682879) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79682879
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1cnccn1
InChIInChI=1S/C8H12N2O2S/c11-4-8(12)6-13-5-7-3-9-1-2-10-7/h1-3,8,11-12H,4-6H2
InChIKeyNNORWJPAZBGTKE-UHFFFAOYSA-N
XLogP0.06
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol (CID 79682879) is 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCc1cnccn1.
What is the InChIKey of 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is NNORWJPAZBGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c11-4-8(12)6-13-5-7-3-9-1-2-10-7/h1-3,8,11-12H,4-6H2.
What are the key properties of 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol?
3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 200.26 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazin-2-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79682879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).