4-(ethylsulfanylmethyl)-2-fluorobenzoic acid

C10H11FO2S — CID 106698577

IUPAC4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
SMILESCCSCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H11FO2S/c1-2-14-6-7-3-4-8(10(12)13)9(11)5-7/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyZNEVEKQJODKDOC-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.78
Rot. Bonds4

About 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid

4-(ethylsulfanylmethyl)-2-fluorobenzoic acid (PubChem CID 106698577) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
PubChem CID106698577
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name4-(ethylsulfanylmethyl)-2-fluorobenzoic acid
SMILESCCSCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C10H11FO2S/c1-2-14-6-7-3-4-8(10(12)13)9(11)5-7/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyZNEVEKQJODKDOC-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

5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
2-fluoro-4-nonylbenzoic acid
CID 57292315
2-fluoro-4-(propoxymethyl)benzoic acid
CID 18913749
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
methyl 2-fluoro-4-(pentylsulfanylmethyl)benzoate
CID 107746201
2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
methyl 4-(2-aminoethylsulfanylmethyl)-2-fluorobenzoate
CID 106698616
methyl 4-[(4-chlorophenyl)methylsulfanylmethyl]-2-fluorobenzoate
CID 106698746
4-[(ethoxyamino)methyl]-2-fluorobenzoic acid
CID 106700147
2-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
CID 106698744
2-fluoro-4-(1,3-thiazol-2-ylsulfanylmethyl)benzoic acid
CID 106698607

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The IUPAC name of 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid (CID 106698577) is 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The canonical SMILES for 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid is CCSCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
The InChIKey is ZNEVEKQJODKDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-2-14-6-7-3-4-8(10(12)13)9(11)5-7/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid?
4-(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 4-(ethylsulfanylmethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 106698577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).