2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid

C12H15FO2S — CID 63292620

IUPAC2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid
SMILESCCC(C)SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO2S/c1-3-8(2)16-7-9-4-5-10(13)6-11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyGXZMOOSSCWXTGS-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.56
Rot. Bonds5

About 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid

2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid (PubChem CID 63292620) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid
PubChem CID63292620
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid
SMILESCCC(C)SCc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FO2S/c1-3-8(2)16-7-9-4-5-10(13)6-11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyGXZMOOSSCWXTGS-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 136850
4-(Ethylthio)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid (CID 63292620) is 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid is CCC(C)SCc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid?
The InChIKey is GXZMOOSSCWXTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-3-8(2)16-7-9-4-5-10(13)6-11(9)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid?
2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-5-fluorobenzoic acid is sourced from PubChem (CID 63292620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).