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

C9H13NO2S — CID 79682125

IUPAC3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1ccccn1
InChIInChI=1S/C9H13NO2S/c11-5-9(12)7-13-6-8-3-1-2-4-10-8/h1-4,9,11-12H,5-7H2
InChIKeyFNKCNAGSVQGARB-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.67
Rot. Bonds5

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

3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol (PubChem CID 79682125) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
PubChem CID79682125
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCc1ccccn1
InChIInChI=1S/C9H13NO2S/c11-5-9(12)7-13-6-8-3-1-2-4-10-8/h1-4,9,11-12H,5-7H2
InChIKeyFNKCNAGSVQGARB-UHFFFAOYSA-N
XLogP0.67
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
CID 79682874
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
3-[(6-amino-2-pyridinyl)methylsulfanyl]propane-1,2-diol
CID 79670595
3-[[2-(propylamino)-3-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671550
6-(2,3-dihydroxypropylsulfanylmethyl)pyridine-2-carboxylic acid
CID 106903570
2-[[4-(pyridin-2-ylmethylsulfanyl)phenyl]sulfanylmethyl]pyridine
CID 86021150
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
CID 97079677
(2S)-3-(2-pyridin-2-ylethylamino)propane-1,2-diol
CID 61149855
3-[[6-(propylamino)-2-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671978
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol (CID 79682125) is 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol is OCC(O)CSCc1ccccn1.
What is the InChIKey of 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol?
The InChIKey is FNKCNAGSVQGARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c11-5-9(12)7-13-6-8-3-1-2-4-10-8/h1-4,9,11-12H,5-7H2.
What are the key properties of 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol?
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol has a molecular weight of 199.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79682125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).