1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol

C12H12ClNO2S — CID 170820647

IUPAC1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc2ccccc2nc1Cl
InChIInChI=1S/C12H12ClNO2S/c13-12-8(11(16)10(15)6-17)5-7-3-1-2-4-9(7)14-12/h1-5,10-11,15-17H,6H2
InChIKeyDYAOMSLEQHADRW-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.21
Rot. Bonds3

About 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol

1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820647) has the molecular formula C12H12ClNO2S and a molecular weight of 269.75 g/mol. Its IUPAC name is 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820647
Molecular FormulaC12H12ClNO2S
Molecular Weight269.75 g/mol
Exact Mass269.03
IUPAC Name1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc2ccccc2nc1Cl
InChIInChI=1S/C12H12ClNO2S/c13-12-8(11(16)10(15)6-17)5-7-3-1-2-4-9(7)14-12/h1-5,10-11,15-17H,6H2
InChIKeyDYAOMSLEQHADRW-UHFFFAOYSA-N
XLogP2.21
TPSA53.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170820647) is 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1cc2ccccc2nc1Cl.
What is the InChIKey of 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is DYAOMSLEQHADRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S/c13-12-8(11(16)10(15)6-17)5-7-3-1-2-4-9(7)14-12/h1-5,10-11,15-17H,6H2.
What are the key properties of 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 269.75 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).