6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

C10H17NO2S — CID 170906311

IUPAC6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESCSC1CCC2CC(C(=O)O)NC2C1
InChIInChI=1S/C10H17NO2S/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyVFHLMVCAOXTXDD-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.33
Rot. Bonds2

About 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid

6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (PubChem CID 170906311) has the molecular formula C10H17NO2S and a molecular weight of 215.32 g/mol. Its IUPAC name is 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
PubChem CID170906311
Molecular FormulaC10H17NO2S
Molecular Weight215.32 g/mol
Exact Mass215.10
IUPAC Name6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
SMILESCSC1CCC2CC(C(=O)O)NC2C1
InChIInChI=1S/C10H17NO2S/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h6-9,11H,2-5H2,1H3,(H,12,13)
InChIKeyVFHLMVCAOXTXDD-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The IUPAC name of 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid (CID 170906311) is 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is CSC1CCC2CC(C(=O)O)NC2C1.
What is the InChIKey of 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
The InChIKey is VFHLMVCAOXTXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S/c1-14-7-3-2-6-4-9(10(12)13)11-8(6)5-7/h6-9,11H,2-5H2,1H3,(H,12,13).
What are the key properties of 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid?
6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid has a molecular weight of 215.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170906311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).