2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid

C14H18O2S — CID 117202980

IUPAC2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESCC1Cc2c(CC(C)(C)C(=O)O)cccc2S1
InChIInChI=1S/C14H18O2S/c1-9-7-11-10(5-4-6-12(11)17-9)8-14(2,3)13(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyPRVFALAIZGVADU-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.38
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid

2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (PubChem CID 117202980) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
PubChem CID117202980
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid
SMILESCC1Cc2c(CC(C)(C)C(=O)O)cccc2S1
InChIInChI=1S/C14H18O2S/c1-9-7-11-10(5-4-6-12(11)17-9)8-14(2,3)13(15)16/h4-6,9H,7-8H2,1-3H3,(H,15,16)
InChIKeyPRVFALAIZGVADU-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid (CID 117202980) is 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid is CC1Cc2c(CC(C)(C)C(=O)O)cccc2S1.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
The InChIKey is PRVFALAIZGVADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-9-7-11-10(5-4-6-12(11)17-9)8-14(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-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid?
2,2-dimethyl-3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.38, 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-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)propanoic acid is sourced from PubChem (CID 117202980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).