3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid

C13H14O3S2 — CID 61303976

IUPAC3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)S(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H14O3S2/c1-8(2)18(16)7-10-9-5-3-4-6-11(9)17-12(10)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyFJVJWLNYMXMXNV-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.26
Rot. Bonds4

About 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid

3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 61303976) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID61303976
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Name3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESCC(C)S(=O)Cc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C13H14O3S2/c1-8(2)18(16)7-10-9-5-3-4-6-11(9)17-12(10)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15)
InChIKeyFJVJWLNYMXMXNV-UHFFFAOYSA-N
XLogP3.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102
3-[(1-hydroxypropan-2-ylamino)methyl]-1-benzothiophene-2-carboxylic acid
CID 103238301
3-(3-oxobutyl)-1-benzothiophene-2-carboxylic acid
CID 82364901
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868
3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 104552490
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzothiophene-2-carboxylic acid
CID 66277564
3-prop-2-enyl-1-benzothiophene-2-carboxylic acid
CID 82364874
methane;3-propan-2-yl-1-benzothiophene-2-carboxylic acid
CID 161110509
3-(2-methoxyethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43332567
3-(phenylmethoxymethyl)-1-benzothiophene-2-carboxylic acid
CID 43155275
3-[[(5-hydroxy-4-methylpentyl)amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 106162278

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid (CID 61303976) is 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is CC(C)S(=O)Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is FJVJWLNYMXMXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-8(2)18(16)7-10-9-5-3-4-6-11(9)17-12(10)13(14)15/h3-6,8H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid?
3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 282.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 61303976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).