6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid

C13H17NO2S — CID 22572797

IUPAC6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1S)CCN2C(=O)O
InChIInChI=1S/C13H17NO2S/c1-13(2,3)9-7-10-8(6-11(9)17)4-5-14(10)12(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyMROAUNOWOBPFRA-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.31
Rot. Bonds

About 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid

6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid (PubChem CID 22572797) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid
PubChem CID22572797
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid
SMILESCC(C)(C)c1cc2c(cc1S)CCN2C(=O)O
InChIInChI=1S/C13H17NO2S/c1-13(2,3)9-7-10-8(6-11(9)17)4-5-14(10)12(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyMROAUNOWOBPFRA-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid (CID 22572797) is 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid is CC(C)(C)c1cc2c(cc1S)CCN2C(=O)O.
What is the InChIKey of 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is MROAUNOWOBPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,3)9-7-10-8(6-11(9)17)4-5-14(10)12(15)16/h6-7,17H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid?
6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 3.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-sulfanyl-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 22572797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).