1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol

C8H11ClN2O2S — CID 170819513

IUPAC1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESNc1cc(Cl)ncc1C(O)C(O)CS
InChIInChI=1S/C8H11ClN2O2S/c9-7-1-5(10)4(2-11-7)8(13)6(12)3-14/h1-2,6,8,12-14H,3H2,(H2,10,11)
InChIKeySTCZNFVQPOPEJI-UHFFFAOYSA-N
MW234.71 g/mol
LogP0.64
Rot. Bonds3

About 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol

1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819513) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819513
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESNc1cc(Cl)ncc1C(O)C(O)CS
InChIInChI=1S/C8H11ClN2O2S/c9-7-1-5(10)4(2-11-7)8(13)6(12)3-14/h1-2,6,8,12-14H,3H2,(H2,10,11)
InChIKeySTCZNFVQPOPEJI-UHFFFAOYSA-N
XLogP0.64
TPSA79.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 50.64
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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Related Compounds

N-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882686
S-[4-(4-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875521
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
1-(2-amino-4-bromophenyl)-3-sulfanylpropane-1,2-diol
CID 170820974
1-(5-amino-3-chloropyrazin-2-yl)-3-sulfanylpropane-1,2-diol
CID 170819675
1-(3-amino-5-methyl-2-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819550
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
1-(4-amino-2-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819333
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
1-(2-amino-5-chloro-3-pyridinyl)-4-chlorobutane-1,2-diol
CID 171893439
1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819352
4-amino-6-chloropyridin-3-ol
CID 45079903

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol (CID 170819513) is 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol is Nc1cc(Cl)ncc1C(O)C(O)CS.
What is the InChIKey of 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is STCZNFVQPOPEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c9-7-1-5(10)4(2-11-7)8(13)6(12)3-14/h1-2,6,8,12-14H,3H2,(H2,10,11).
What are the key properties of 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 234.71 g/mol, XLogP of 0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).