1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol

C10H16N2O2S — CID 171873763

IUPAC1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(N)nc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H16N2O2S/c1-6-4-7(12-9(11)5-6)10(14)8(13)2-3-15/h4-5,8,10,13-15H,2-3H2,1H3,(H2,11,12)
InChIKeyDNHJZLQYRJWGOY-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.69
Rot. Bonds4

About 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873763) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873763
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(N)nc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H16N2O2S/c1-6-4-7(12-9(11)5-6)10(14)8(13)2-3-15/h4-5,8,10,13-15H,2-3H2,1H3,(H2,11,12)
InChIKeyDNHJZLQYRJWGOY-UHFFFAOYSA-N
XLogP0.69
TPSA79.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171873763) is 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol is Cc1cc(N)nc(C(O)C(O)CCS)c1.
What is the InChIKey of 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is DNHJZLQYRJWGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6-4-7(12-9(11)5-6)10(14)8(13)2-3-15/h4-5,8,10,13-15H,2-3H2,1H3,(H2,11,12).
What are the key properties of 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 228.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-4-methyl-2-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).