1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol

C8H10ClNO2S — CID 170819352

IUPAC1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cccnc1Cl
InChIInChI=1S/C8H10ClNO2S/c9-8-5(2-1-3-10-8)7(12)6(11)4-13/h1-3,6-7,11-13H,4H2
InChIKeyWIABTBZDWLXADM-UHFFFAOYSA-N
MW219.69 g/mol
LogP1.06
Rot. Bonds3

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

1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819352) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819352
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Name1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cccnc1Cl
InChIInChI=1S/C8H10ClNO2S/c9-8-5(2-1-3-10-8)7(12)6(11)4-13/h1-3,6-7,11-13H,4H2
InChIKeyWIABTBZDWLXADM-UHFFFAOYSA-N
XLogP1.06
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

bis(2-chloro-3-pyridinyl)methanol
CID 14691920
3-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbonitrile
CID 170819530
(2-chloro-3-pyridinyl)methanediol
CID 163733643
3-(2-chloro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869707
(1S)-1-(2-chloro-3-pyridinyl)ethanol
CID 86330823
1-(2-chloro-3-pyridinyl)propane-1,3-diol
CID 59846570
1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820647
1-(5-nitroquinolin-8-yl)-3-sulfanylpropane-1,2-diol
CID 170820854
6-chloro-5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-3-carboxylic acid
CID 170820309
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol (CID 170819352) is 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1cccnc1Cl.
What is the InChIKey of 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is WIABTBZDWLXADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c9-8-5(2-1-3-10-8)7(12)6(11)4-13/h1-3,6-7,11-13H,4H2.
What are the key properties of 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol?
1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 219.69 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).