6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid

C8H7F2NO2S — CID 104721925

IUPAC6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(F)cc(N)c(C(=O)O)c1F
InChIInChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13)
InChIKeyCKNNMNQNRNHTAC-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.97
Rot. Bonds2

About 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid

6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid (PubChem CID 104721925) has the molecular formula C8H7F2NO2S and a molecular weight of 219.21 g/mol. Its IUPAC name is 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
PubChem CID104721925
Molecular FormulaC8H7F2NO2S
Molecular Weight219.21 g/mol
Exact Mass219.02
IUPAC Name6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid
SMILESCSc1c(F)cc(N)c(C(=O)O)c1F
InChIInChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13)
InChIKeyCKNNMNQNRNHTAC-UHFFFAOYSA-N
XLogP1.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-fluoro-2,3-dimethoxybenzoic acid
CID 84783720
4-amino-2,6-difluoro-3-(trifluoromethyl)benzoic acid
CID 19986955
2-amino-4-ethyl-6-fluorobenzoic acid
CID 146075343
3-amino-2,4-difluoro-6-hydroxybenzoic acid
CID 84770911
2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
1,2,3,5-tetrafluoro-4-methylsulfanylbenzene
CID 59336372
1-(6-amino-2,4-difluoro-3-iodophenyl)ethanone
CID 164916898
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
7-amino-5-fluoro-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
CID 162532885
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
CID 160791326
2-amino-6-bromo-4-fluorobenzoic acid
CID 122237255

Frequently Asked Questions

What is the IUPAC name of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The IUPAC name of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid (CID 104721925) is 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid.
What is the SMILES notation for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The canonical SMILES for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid is CSc1c(F)cc(N)c(C(=O)O)c1F.
What is the InChIKey of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
The InChIKey is CKNNMNQNRNHTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO2S/c1-14-7-3(9)2-4(11)5(6(7)10)8(12)13/h2H,11H2,1H3,(H,12,13).
What are the key properties of 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid?
6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid has a molecular weight of 219.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,4-difluoro-3-methylsulfanylbenzoic acid is sourced from PubChem (CID 104721925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).