5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid

C15H13FO2S — CID 113371729

IUPAC5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C15H13FO2S/c1-10-6-7-12(8-13(10)15(17)18)19-9-11-4-2-3-5-14(11)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWVARLRUACVYNLS-UHFFFAOYSA-N
MW276.33 g/mol
LogP4.12
Rot. Bonds4

About 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid

5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid (PubChem CID 113371729) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
PubChem CID113371729
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
SMILESCc1ccc(SCc2ccccc2F)cc1C(=O)O
InChIInChI=1S/C15H13FO2S/c1-10-6-7-12(8-13(10)15(17)18)19-9-11-4-2-3-5-14(11)16/h2-8H,9H2,1H3,(H,17,18)
InChIKeyWVARLRUACVYNLS-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 113371479
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
CID 106993416
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
2-[[4-[(2-fluorophenyl)methylsulfanyl]phenyl]carbamoyl]benzoic acid
CID 22784520
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 43047826
2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371748
1-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91658314
1-chloro-2-fluoro-4-[(2-fluorophenyl)methylsulfanyl]benzene
CID 91658064
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
CID 113371772

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid (CID 113371729) is 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid is Cc1ccc(SCc2ccccc2F)cc1C(=O)O.
What is the InChIKey of 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid?
The InChIKey is WVARLRUACVYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-10-6-7-12(8-13(10)15(17)18)19-9-11-4-2-3-5-14(11)16/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid?
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid has a molecular weight of 276.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 113371729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).