3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid

C13H14O2S2 — CID 116853067

IUPAC3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H14O2S2/c1-13(2,12(14)15)8-17-11-7-16-10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZQUITBUTFZLUSD-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.10
Rot. Bonds4

About 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid

3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid (PubChem CID 116853067) has the molecular formula C13H14O2S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
PubChem CID116853067
Molecular FormulaC13H14O2S2
Molecular Weight266.39 g/mol
Exact Mass266.04
IUPAC Name3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CSc1csc2ccccc12)C(=O)O
InChIInChI=1S/C13H14O2S2/c1-13(2,12(14)15)8-17-11-7-16-10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZQUITBUTFZLUSD-UHFFFAOYSA-N
XLogP4.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzothiophen-3-yl)-4,4-difluoro-2,2-dimethylbutanoic acid
CID 65297334
2-(1-benzothiophen-3-ylsulfanyl)-2-methylpropan-1-amine
CID 116853574
3-(1,3-benzothiazol-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79622108
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
CID 115220236
3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
2,2-dimethyl-3-(2-methylfuran-3-yl)sulfanylpropanoic acid
CID 107779028
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
2-amino-1-(1-benzothiophen-3-yl)-2-methylpropan-1-one
CID 23618738
4-(1-benzothiophen-3-ylmethylamino)benzoic acid
CID 62700164
(2S)-3-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2761477
1-benzothiophen-3-yl hydrogen carbonate
CID 69337463
1-benzothiophen-3-yl-(4-tert-butylphenyl)methanol
CID 63426745

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid (CID 116853067) is 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid is CC(C)(CSc1csc2ccccc12)C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid?
The InChIKey is ZQUITBUTFZLUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S2/c1-13(2,12(14)15)8-17-11-7-16-10-6-4-3-5-9(10)11/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid?
3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid has a molecular weight of 266.39 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 116853067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).