2-(2-aminoethylsulfanylmethyl)pyridin-3-ol

C8H12N2OS — CID 12951534

IUPAC2-(2-aminoethylsulfanylmethyl)pyridin-3-ol
SMILESNCCSCc1ncccc1O
InChIInChI=1S/C8H12N2OS/c9-3-5-12-6-7-8(11)2-1-4-10-7/h1-2,4,11H,3,5-6,9H2
InChIKeyYTFSLUOQGOXGNB-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.98
Rot. Bonds4

About 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol

2-(2-aminoethylsulfanylmethyl)pyridin-3-ol (PubChem CID 12951534) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol.

Molecular Properties

Compound Name2-(2-aminoethylsulfanylmethyl)pyridin-3-ol
PubChem CID12951534
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name2-(2-aminoethylsulfanylmethyl)pyridin-3-ol
SMILESNCCSCc1ncccc1O
InChIInChI=1S/C8H12N2OS/c9-3-5-12-6-7-8(11)2-1-4-10-7/h1-2,4,11H,3,5-6,9H2
InChIKeyYTFSLUOQGOXGNB-UHFFFAOYSA-N
XLogP0.98
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.98
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol?
The IUPAC name of 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol (CID 12951534) is 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol.
What is the SMILES notation for 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol?
The canonical SMILES for 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol is NCCSCc1ncccc1O.
What is the InChIKey of 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol?
The InChIKey is YTFSLUOQGOXGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c9-3-5-12-6-7-8(11)2-1-4-10-7/h1-2,4,11H,3,5-6,9H2.
What are the key properties of 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol?
2-(2-aminoethylsulfanylmethyl)pyridin-3-ol has a molecular weight of 184.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylsulfanylmethyl)pyridin-3-ol is sourced from PubChem (CID 12951534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).