2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid

C11H8ClNO3S — CID 121222752

IUPAC2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc[n+]([O-])c2cc(Cl)ccc12
InChIInChI=1S/C11H8ClNO3S/c12-7-1-2-8-9(5-7)13(16)4-3-10(8)17-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyMBWBLTOJEIWVQF-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.30
Rot. Bonds3

About 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid

2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid (PubChem CID 121222752) has the molecular formula C11H8ClNO3S and a molecular weight of 269.71 g/mol. Its IUPAC name is 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid
PubChem CID121222752
Molecular FormulaC11H8ClNO3S
Molecular Weight269.71 g/mol
Exact Mass268.99
IUPAC Name2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid
SMILESO=C(O)CSc1cc[n+]([O-])c2cc(Cl)ccc12
InChIInChI=1S/C11H8ClNO3S/c12-7-1-2-8-9(5-7)13(16)4-3-10(8)17-6-11(14)15/h1-5H,6H2,(H,14,15)
InChIKeyMBWBLTOJEIWVQF-UHFFFAOYSA-N
XLogP2.30
TPSA64.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid (CID 121222752) is 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid is O=C(O)CSc1cc[n+]([O-])c2cc(Cl)ccc12.
What is the InChIKey of 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid?
The InChIKey is MBWBLTOJEIWVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO3S/c12-7-1-2-8-9(5-7)13(16)4-3-10(8)17-6-11(14)15/h1-5H,6H2,(H,14,15).
What are the key properties of 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid?
2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid has a molecular weight of 269.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-oxidoquinolin-1-ium-4-yl)sulfanylacetic acid is sourced from PubChem (CID 121222752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).