4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

C13H11FO2S2 — CID 80730086

IUPAC4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1cccc(F)c1
InChIInChI=1S/C13H11FO2S2/c1-8-9(5-12(18-8)13(15)16)7-17-11-4-2-3-10(14)6-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVZMTVYDKGNSIFI-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.19
Rot. Bonds4

About 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid

4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 80730086) has the molecular formula C13H11FO2S2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
PubChem CID80730086
Molecular FormulaC13H11FO2S2
Molecular Weight282.36 g/mol
Exact Mass282.02
IUPAC Name4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CSc1cccc(F)c1
InChIInChI=1S/C13H11FO2S2/c1-8-9(5-12(18-8)13(15)16)7-17-11-4-2-3-10(14)6-11/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVZMTVYDKGNSIFI-UHFFFAOYSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730471
4-[(4-aminophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730790
2-[2-[(3-fluorophenyl)sulfanylmethyl]phenyl]acetic acid
CID 113314396
4-[(N-ethyl-3-fluoroanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80728060
4-[(2,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730073
3-bromo-4-[(3-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765931
4-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazole-5-carboxylic acid
CID 104838402
5-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]thiophene-2-carboxylic acid
CID 80724856
1-[2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 66070248
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
4-[(2-amino-5-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731350

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid (CID 80730086) is 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CSc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is VZMTVYDKGNSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO2S2/c1-8-9(5-12(18-8)13(15)16)7-17-11-4-2-3-10(14)6-11/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid?
4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 282.36 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 80730086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).