2-ethylsulfanyl-4-(fluoromethyl)benzoic acid

C10H11FO2S — CID 118535465

IUPAC2-ethylsulfanyl-4-(fluoromethyl)benzoic acid
SMILESCCSc1cc(CF)ccc1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-14-9-5-7(6-11)3-4-8(9)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyAYNUAJQJOXAJEN-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.97
Rot. Bonds4

About 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid

2-ethylsulfanyl-4-(fluoromethyl)benzoic acid (PubChem CID 118535465) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-ethylsulfanyl-4-(fluoromethyl)benzoic acid
PubChem CID118535465
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name2-ethylsulfanyl-4-(fluoromethyl)benzoic acid
SMILESCCSc1cc(CF)ccc1C(=O)O
InChIInChI=1S/C10H11FO2S/c1-2-14-9-5-7(6-11)3-4-8(9)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyAYNUAJQJOXAJEN-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid?
The IUPAC name of 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid (CID 118535465) is 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid.
What is the SMILES notation for 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid?
The canonical SMILES for 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid is CCSc1cc(CF)ccc1C(=O)O.
What is the InChIKey of 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid?
The InChIKey is AYNUAJQJOXAJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-14-9-5-7(6-11)3-4-8(9)10(12)13/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid?
2-ethylsulfanyl-4-(fluoromethyl)benzoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-4-(fluoromethyl)benzoic acid is sourced from PubChem (CID 118535465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).