2-ethylsulfanyl-6-fluorobenzoic acid

C9H9FO2S — CID 79511144

IUPAC2-ethylsulfanyl-6-fluorobenzoic acid
SMILESCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C9H9FO2S/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyNRUXXFIRRFIRKT-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.64
Rot. Bonds3

About 2-ethylsulfanyl-6-fluorobenzoic acid

2-ethylsulfanyl-6-fluorobenzoic acid (PubChem CID 79511144) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-6-fluorobenzoic acid
PubChem CID79511144
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Name2-ethylsulfanyl-6-fluorobenzoic acid
SMILESCCSc1cccc(F)c1C(=O)O
InChIInChI=1S/C9H9FO2S/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKeyNRUXXFIRRFIRKT-UHFFFAOYSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-fluorobenzoic acid?
The IUPAC name of 2-ethylsulfanyl-6-fluorobenzoic acid (CID 79511144) is 2-ethylsulfanyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-6-fluorobenzoic acid?
The canonical SMILES for 2-ethylsulfanyl-6-fluorobenzoic acid is CCSc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-6-fluorobenzoic acid?
The InChIKey is NRUXXFIRRFIRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c1-2-13-7-5-3-4-6(10)8(7)9(11)12/h3-5H,2H2,1H3,(H,11,12).
What are the key properties of 2-ethylsulfanyl-6-fluorobenzoic acid?
2-ethylsulfanyl-6-fluorobenzoic acid has a molecular weight of 200.23 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-fluorobenzoic acid is sourced from PubChem (CID 79511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).