2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid

C15H20O2S — CID 15814378

IUPAC2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C15H20O2S/c1-14(2,3)18-10-15(13(16)17)8-11-6-4-5-7-12(11)9-15/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyYHOQLEXXFZXUAK-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.39
Rot. Bonds3

About 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid

2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 15814378) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
PubChem CID15814378
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C15H20O2S/c1-14(2,3)18-10-15(13(16)17)8-11-6-4-5-7-12(11)9-15/h4-7H,8-10H2,1-3H3,(H,16,17)
InChIKeyYHOQLEXXFZXUAK-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid (CID 15814378) is 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid is CC(C)(C)SCC1(C(=O)O)Cc2ccccc2C1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YHOQLEXXFZXUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-14(2,3)18-10-15(13(16)17)8-11-6-4-5-7-12(11)9-15/h4-7H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid?
2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 264.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 15814378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).