2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid

C14H18O2S — CID 117204202

IUPAC2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid
SMILESCC1CSc2c(CC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C14H18O2S/c1-9-8-17-12-10(5-4-6-11(9)12)7-14(2,3)13(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyNERCEKKEQFZPLT-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.55
Rot. Bonds3

About 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid

2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid (PubChem CID 117204202) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid
PubChem CID117204202
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid
SMILESCC1CSc2c(CC(C)(C)C(=O)O)cccc21
InChIInChI=1S/C14H18O2S/c1-9-8-17-12-10(5-4-6-11(9)12)7-14(2,3)13(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyNERCEKKEQFZPLT-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)ethanamine
CID 117204133
2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
CID 117202980
3-(2-chloro-3-methylphenyl)-2,2-dimethylpropanoic acid
CID 117326132
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-4-yl)propanoic acid
CID 117370248
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117344667
3-(3-ethyl-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117345111
3-(2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
CID 117314085
2,2-dimethyl-3-(2-oxo-1,3-dihydroindol-4-yl)propanoic acid
CID 117337995
3-[2-(2-fluoropropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117349418
2-methyl-1-(3-methyl-2,3-dihydro-1-benzothiophen-4-yl)propan-2-ol
CID 117203047
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
2,2-dimethyl-3-(1-methyl-2-oxo-3H-indol-7-yl)propanoic acid
CID 117370249

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid (CID 117204202) is 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid is CC1CSc2c(CC(C)(C)C(=O)O)cccc21.
What is the InChIKey of 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid?
The InChIKey is NERCEKKEQFZPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-8-17-12-10(5-4-6-11(9)12)7-14(2,3)13(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid?
2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methyl-2,3-dihydro-1-benzothiophen-7-yl)propanoic acid is sourced from PubChem (CID 117204202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).