5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C14H20O2S — CID 43120173

IUPAC5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)C1CCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C14H20O2S/c1-4-14(2,3)10-5-6-11-9(7-10)8-12(17-11)13(15)16/h8,10H,4-7H2,1-3H3,(H,15,16)
InChIKeyHOLMISXRUZDGOP-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.99
Rot. Bonds3

About 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 43120173) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID43120173
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESCCC(C)(C)C1CCc2sc(C(=O)O)cc2C1
InChIInChI=1S/C14H20O2S/c1-4-14(2,3)10-5-6-11-9(7-10)8-12(17-11)13(15)16/h8,10H,4-7H2,1-3H3,(H,15,16)
InChIKeyHOLMISXRUZDGOP-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 43120173) is 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is CCC(C)(C)C1CCc2sc(C(=O)O)cc2C1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is HOLMISXRUZDGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-4-14(2,3)10-5-6-11-9(7-10)8-12(17-11)13(15)16/h8,10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 252.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43120173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).