1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol

C13H14ClNO3S — CID 170821236

IUPAC1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ccc2nc(Cl)c(C(O)C(O)CS)cc2c1
InChIInChI=1S/C13H14ClNO3S/c1-18-8-2-3-10-7(4-8)5-9(13(14)15-10)12(17)11(16)6-19/h2-5,11-12,16-17,19H,6H2,1H3
InChIKeyZDJTUODLDJVONH-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.22
Rot. Bonds4

About 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol

1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821236) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821236
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ccc2nc(Cl)c(C(O)C(O)CS)cc2c1
InChIInChI=1S/C13H14ClNO3S/c1-18-8-2-3-10-7(4-8)5-9(13(14)15-10)12(17)11(16)6-19/h2-5,11-12,16-17,19H,6H2,1H3
InChIKeyZDJTUODLDJVONH-UHFFFAOYSA-N
XLogP2.22
TPSA62.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.22
H-Bond Donors ≤ 53
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

1-(2-chloroquinolin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820647
1-(2-chloro-6-methoxyquinolin-3-yl)pentan-1-ol
CID 132776082
2-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzaldehyde
CID 170820165
3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
CID 169456488
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
2-chloro-3-(fluoromethyl)-6-methoxyquinoline
CID 163369933
(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
CID 10265756
1-(2-chloro-4-methoxyphenyl)propane-1,2,3-triol
CID 170817734
6-methoxy-3-propan-2-ylquinolin-2-amine
CID 63232081
methyl 2-[acetyloxy-(2-chloro-6-methoxyquinolin-3-yl)methyl]prop-2-enoate
CID 129285463
1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
CID 166706707
(2-chloro-6-methoxyquinolin-3-yl)methyl methanesulfonate
CID 46838693

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170821236) is 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol is COc1ccc2nc(Cl)c(C(O)C(O)CS)cc2c1.
What is the InChIKey of 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is ZDJTUODLDJVONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-18-8-2-3-10-7(4-8)5-9(13(14)15-10)12(17)11(16)6-19/h2-5,11-12,16-17,19H,6H2,1H3.
What are the key properties of 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 299.78 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxyquinolin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).