3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid

C13H16O2S2 — CID 79212466

IUPAC3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H16O2S2/c1-9(13(14)15)7-16-8-11-6-10-4-2-3-5-12(10)17-11/h2-5,9,11H,6-8H2,1H3,(H,14,15)
InChIKeyGOQASTPYJNMZSJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.16
Rot. Bonds5

About 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid (PubChem CID 79212466) has the molecular formula C13H16O2S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
PubChem CID79212466
Molecular FormulaC13H16O2S2
Molecular Weight268.40 g/mol
Exact Mass268.06
IUPAC Name3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C13H16O2S2/c1-9(13(14)15)7-16-8-11-6-10-4-2-3-5-12(10)17-11/h2-5,9,11H,6-8H2,1H3,(H,14,15)
InChIKeyGOQASTPYJNMZSJ-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid (CID 79212466) is 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid is CC(CSCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid?
The InChIKey is GOQASTPYJNMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S2/c1-9(13(14)15)7-16-8-11-6-10-4-2-3-5-12(10)17-11/h2-5,9,11H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid?
3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid has a molecular weight of 268.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 79212466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).