2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid

C12H14O4S2 — CID 81223594

IUPAC2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SC1CS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H14O4S2/c1-12(2,11(13)14)17-9-7-18(15,16)10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H,13,14)
InChIKeyOZTAKHBXZXXSNE-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.11
Rot. Bonds3

About 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid

2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 81223594) has the molecular formula C12H14O4S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID81223594
Molecular FormulaC12H14O4S2
Molecular Weight286.37 g/mol
Exact Mass286.03
IUPAC Name2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SC1CS(=O)(=O)c2ccccc21)C(=O)O
InChIInChI=1S/C12H14O4S2/c1-12(2,11(13)14)17-9-7-18(15,16)10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H,13,14)
InChIKeyOZTAKHBXZXXSNE-UHFFFAOYSA-N
XLogP2.11
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid (CID 81223594) is 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid is CC(C)(SC1CS(=O)(=O)c2ccccc21)C(=O)O.
What is the InChIKey of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is OZTAKHBXZXXSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S2/c1-12(2,11(13)14)17-9-7-18(15,16)10-6-4-3-5-8(9)10/h3-6,9H,7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid?
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81223594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).