1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol

C13H14N2O4S — CID 171875070

IUPAC1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)c2ncccc12
InChIInChI=1S/C13H14N2O4S/c16-11(5-7-20)13(17)9-3-4-10(15(18)19)8-2-1-6-14-12(8)9/h1-4,6,11,13,16-17,20H,5,7H2
InChIKeyHISFKHIECJNFFY-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.86
Rot. Bonds5

About 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol

1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171875070) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171875070
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(O)CCS)c2ncccc12
InChIInChI=1S/C13H14N2O4S/c16-11(5-7-20)13(17)9-3-4-10(15(18)19)8-2-1-6-14-12(8)9/h1-4,6,11,13,16-17,20H,5,7H2
InChIKeyHISFKHIECJNFFY-UHFFFAOYSA-N
XLogP1.86
TPSA96.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-nitroquinolin-8-yl)-3-sulfanylpropane-1,2-diol
CID 170820854
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CID 63559687
8-(3-chloropentan-2-yl)-5-nitroquinoline
CID 63562340
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
5-nitroquinoline-8-carboxylic acid
CID 15405331
1-(5-nitroquinolin-8-yl)propan-2-one
CID 63199171
8-(2-bromopropyl)-5-nitroquinoline
CID 63202831
2-[(5-nitroquinolin-8-yl)amino]propane-1,3-diol
CID 65314483
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol (CID 171875070) is 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1ccc(C(O)C(O)CCS)c2ncccc12.
What is the InChIKey of 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is HISFKHIECJNFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11(5-7-20)13(17)9-3-4-10(15(18)19)8-2-1-6-14-12(8)9/h1-4,6,11,13,16-17,20H,5,7H2.
What are the key properties of 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol?
1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 294.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitroquinolin-8-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).