1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H27NO2S — CID 79947318

IUPAC1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1(C)CSCC(N2C(C(=O)O)CC3CCCCC32)C1
InChIInChI=1S/C16H27NO2S/c1-16(2)8-12(9-20-10-16)17-13-6-4-3-5-11(13)7-14(17)15(18)19/h11-14H,3-10H2,1-2H3,(H,18,19)
InChIKeyGVPPZXNCUMWPBD-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.24
Rot. Bonds2

About 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 79947318) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID79947318
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC1(C)CSCC(N2C(C(=O)O)CC3CCCCC32)C1
InChIInChI=1S/C16H27NO2S/c1-16(2)8-12(9-20-10-16)17-13-6-4-3-5-11(13)7-14(17)15(18)19/h11-14H,3-10H2,1-2H3,(H,18,19)
InChIKeyGVPPZXNCUMWPBD-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
1-(thiolan-3-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470759
1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469308
1-(1-propan-2-ylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470135
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(2-ethyloxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470136
(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129429401
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731
(2S,3aS,7aS)-1-[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125154292

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 79947318) is 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC1(C)CSCC(N2C(C(=O)O)CC3CCCCC32)C1.
What is the InChIKey of 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is GVPPZXNCUMWPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-16(2)8-12(9-20-10-16)17-13-6-4-3-5-11(13)7-14(17)15(18)19/h11-14H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 297.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 79947318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).