2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid

C16H14FNO2S — CID 83207426

IUPAC2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C16H14FNO2S/c17-12-6-7-13(14(15(12)18)16(19)20)21-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3,18H2,(H,19,20)
InChIKeyHUKATPCZCCWZNQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.75
Rot. Bonds3

About 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid

2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid (PubChem CID 83207426) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
PubChem CID83207426
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid
SMILESNc1c(F)ccc(Sc2ccc3c(c2)CCC3)c1C(=O)O
InChIInChI=1S/C16H14FNO2S/c17-12-6-7-13(14(15(12)18)16(19)20)21-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3,18H2,(H,19,20)
InChIKeyHUKATPCZCCWZNQ-UHFFFAOYSA-N
XLogP3.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.75
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

2-amino-6-(3,4-dichlorophenyl)sulfanyl-3-fluorobenzoic acid
CID 83207330
5-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzamide
CID 61305967
2-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluorophenyl]ethanamine
CID 63820160
[5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methanol
CID 114865485
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-methoxybenzoic acid
CID 81301525
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)isoquinolin-5-amine
CID 106948786
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzoic acid
CID 104825716
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-ethoxy-5-fluoroaniline
CID 63593075
4-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
CID 65342711
2-amino-6-[(5-bromo-2-pyridinyl)sulfanyl]-3-fluorobenzoic acid
CID 83206945
1-[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]ethanone
CID 43330702

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid (CID 83207426) is 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid is Nc1c(F)ccc(Sc2ccc3c(c2)CCC3)c1C(=O)O.
What is the InChIKey of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid?
The InChIKey is HUKATPCZCCWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c17-12-6-7-13(14(15(12)18)16(19)20)21-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3,18H2,(H,19,20).
What are the key properties of 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid?
2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid has a molecular weight of 303.36 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2,3-dihydro-1H-inden-5-ylsulfanyl)-3-fluorobenzoic acid is sourced from PubChem (CID 83207426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).