4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

C15H17FO2S2 — CID 107746401

IUPAC4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyRKFRDYWIMDFBAS-UHFFFAOYSA-N
MW312.43 g/mol
LogP5.02
Rot. Bonds6

About 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 107746401) has the molecular formula C15H17FO2S2 and a molecular weight of 312.43 g/mol. Its IUPAC name is 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID107746401
Molecular FormulaC15H17FO2S2
Molecular Weight312.43 g/mol
Exact Mass312.07
IUPAC Name4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18)
InChIKeyRKFRDYWIMDFBAS-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Benzo(b)thiophene-2-carboxylic acid
CID 95864
Benzo[b]thiophene-3-acetic acid
CID 70799
Dibenzothiophene-4-carboxylic acid
CID 29886
Benzo(b)thiophene-3-acetic acid, 5-methyl-
CID 121186
4-(Thiophen-2-yl)benzoic acid
CID 736498
4-(3-Thienyl)benzoic acid
CID 736862
5-Phenyl-2-Thiophenecarboxylic Acid
CID 736494
5-Ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 2998934
8-fluoro-4H-thieno(3,2-c)thiochromene-2-carboxylic acid
CID 4995911
3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid
CID 750330
Benzo(b)thiophene-3-carboxylic acid
CID 601280
5-Methyl-1-benzothiophene-2-carboxylic acid
CID 605987

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 107746401) is 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is CC(C)CCSCc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is RKFRDYWIMDFBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO2S2/c1-9(2)6-7-19-8-10-13-11(16)4-3-5-12(13)20-14(10)15(17)18/h3-5,9H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 312.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methylbutylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 107746401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).