3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

C13H13ClO2S — CID 117196829

IUPAC3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cccc(Cl)c2s1)C(=O)O
InChIInChI=1S/C13H13ClO2S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)17-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyGGVCJMNNIKQTCW-UHFFFAOYSA-N
MW268.76 g/mol
LogP4.21
Rot. Bonds3

About 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid

3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 117196829) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
PubChem CID117196829
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc2cccc(Cl)c2s1)C(=O)O
InChIInChI=1S/C13H13ClO2S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)17-9/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyGGVCJMNNIKQTCW-UHFFFAOYSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid (CID 117196829) is 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1cc2cccc(Cl)c2s1)C(=O)O.
What is the InChIKey of 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is GGVCJMNNIKQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-13(2,12(15)16)7-9-6-8-4-3-5-10(14)11(8)17-9/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid?
3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 268.76 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117196829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).