7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol

C11H10FNO4S — CID 142937709

IUPAC7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
SMILESCS.O=C(O)c1c[nH]c2cc(F)c(O)cc2c1=O
InChIInChI=1S/C10H6FNO4.CH4S/c11-6-2-7-4(1-8(6)13)9(14)5(3-12-7)10(15)16;1-2/h1-3,13H,(H,12,14)(H,15,16);2H,1H3
InChIKeyBOQBUDAKIVPBQU-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.62
Rot. Bonds1

About 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol

7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol (PubChem CID 142937709) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol.

Molecular Properties

Compound Name7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
PubChem CID142937709
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
SMILESCS.O=C(O)c1c[nH]c2cc(F)c(O)cc2c1=O
InChIInChI=1S/C10H6FNO4.CH4S/c11-6-2-7-4(1-8(6)13)9(14)5(3-12-7)10(15)16;1-2/h1-3,13H,(H,12,14)(H,15,16);2H,1H3
InChIKeyBOQBUDAKIVPBQU-UHFFFAOYSA-N
XLogP1.62
TPSA90.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
2,2-difluoro-8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 43532018
6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 7017062
7-(1-chlorocyclopropyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 57254078
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
5-fluoro-6-methyl-1H-indole-3-carboxylic acid
CID 118644697
6,7-difluoro-8-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid
CID 14455621
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028549
6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 5107860
6,7-difluoro-8-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 11806724
7-(5-chloro-2-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 69006677
7-(3-aminopyrrolidin-1-yl)-6-fluoro-4-oxo-1H-quinoline-3-carboxylic acid
CID 19018952

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol?
The IUPAC name of 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol (CID 142937709) is 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol.
What is the SMILES notation for 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol?
The canonical SMILES for 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol is CS.O=C(O)c1c[nH]c2cc(F)c(O)cc2c1=O.
What is the InChIKey of 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol?
The InChIKey is BOQBUDAKIVPBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO4.CH4S/c11-6-2-7-4(1-8(6)13)9(14)5(3-12-7)10(15)16;1-2/h1-3,13H,(H,12,14)(H,15,16);2H,1H3.
What are the key properties of 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol?
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol has a molecular weight of 271.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol is sourced from PubChem (CID 142937709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).