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

C10H15NO2S — CID 79682874

IUPAC3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCCc1ccccn1
InChIInChI=1S/C10H15NO2S/c12-7-10(13)8-14-6-4-9-3-1-2-5-11-9/h1-3,5,10,12-13H,4,6-8H2
InChIKeySNWWHLLSGYAOOJ-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.71
Rot. Bonds6

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

3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol (PubChem CID 79682874) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
PubChem CID79682874
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
SMILESOCC(O)CSCCc1ccccn1
InChIInChI=1S/C10H15NO2S/c12-7-10(13)8-14-6-4-9-3-1-2-5-11-9/h1-3,5,10,12-13H,4,6-8H2
InChIKeySNWWHLLSGYAOOJ-UHFFFAOYSA-N
XLogP0.71
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
2-methyl-3-(2-pyridin-2-ylethylsulfanyl)propan-1-amine
CID 66225834
(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate
CID 6993376
(2S)-3-(2-pyridin-2-ylethylamino)propane-1,2-diol
CID 61149855
(2R)-3-(pyridin-2-yldisulfanyl)propane-1,2-diol
CID 125489143
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
CID 58756663
1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]propan-2-ol
CID 175519037
1-[3-(2-pyridin-2-ylethylsulfanyl)propoxy]pentan-2-ol
CID 175519031
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
2-(2-pyridin-2-ylethylsulfanyl)aniline
CID 12029846
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]pyridine
CID 2172820
2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol?
The IUPAC name of 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol (CID 79682874) is 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol.
What is the SMILES notation for 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol?
The canonical SMILES for 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol is OCC(O)CSCCc1ccccn1.
What is the InChIKey of 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol?
The InChIKey is SNWWHLLSGYAOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c12-7-10(13)8-14-6-4-9-3-1-2-5-11-9/h1-3,5,10,12-13H,4,6-8H2.
What are the key properties of 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol?
3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol has a molecular weight of 213.30 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol is sourced from PubChem (CID 79682874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).