3-(ethylsulfanylmethyl)-2-fluorobenzoic acid

C10H11FO2S — CID 107119816

IUPAC3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
SMILESCCSCc1cccc(C(=O)O)c1F
InChIInChI=1S/C10H11FO2S/c1-2-14-6-7-4-3-5-8(9(7)11)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyNWABFXQBXIZQAP-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.78
Rot. Bonds4

About 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid

3-(ethylsulfanylmethyl)-2-fluorobenzoic acid (PubChem CID 107119816) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
PubChem CID107119816
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
SMILESCCSCc1cccc(C(=O)O)c1F
InChIInChI=1S/C10H11FO2S/c1-2-14-6-7-4-3-5-8(9(7)11)10(12)13/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyNWABFXQBXIZQAP-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(ethylsulfanylmethyl)benzoic acid
CID 12757760
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
2-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzoic acid
CID 107119910
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
3-[(2-ethylphenoxy)methyl]-2-fluorobenzoic acid
CID 107119721
2-fluoro-3-(4-methylpentan-2-yloxymethyl)benzoic acid
CID 107119679
2-fluoro-3-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 107119917
4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 106698577

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid (CID 107119816) is 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid is CCSCc1cccc(C(=O)O)c1F.
What is the InChIKey of 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The InChIKey is NWABFXQBXIZQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-14-6-7-4-3-5-8(9(7)11)10(12)13/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 107119816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).