1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol

C9H13ClN2O2S — CID 171873736

IUPAC1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCS)nc1Cl
InChIInChI=1S/C9H13ClN2O2S/c10-9-5(11)1-2-6(12-9)8(14)7(13)3-4-15/h1-2,7-8,13-15H,3-4,11H2
InChIKeyGJAGCTAEXIMBQO-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.03
Rot. Bonds4

About 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol

1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873736) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873736
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
SMILESNc1ccc(C(O)C(O)CCS)nc1Cl
InChIInChI=1S/C9H13ClN2O2S/c10-9-5(11)1-2-6(12-9)8(14)7(13)3-4-15/h1-2,7-8,13-15H,3-4,11H2
InChIKeyGJAGCTAEXIMBQO-UHFFFAOYSA-N
XLogP1.03
TPSA79.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol (CID 171873736) is 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol is Nc1ccc(C(O)C(O)CCS)nc1Cl.
What is the InChIKey of 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is GJAGCTAEXIMBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c10-9-5(11)1-2-6(12-9)8(14)7(13)3-4-15/h1-2,7-8,13-15H,3-4,11H2.
What are the key properties of 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol?
1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 248.73 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-chloro-2-pyridinyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).