6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid

C16H21NO2S — CID 106714511

IUPAC6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSc1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-16(2,15(18)19)9-5-6-10-20-14-11-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,18,19)
InChIKeyYDJVCBVODPLWQS-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.54
Rot. Bonds7

About 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid

6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid (PubChem CID 106714511) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
PubChem CID106714511
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCSc1cc2ccccc2[nH]1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-16(2,15(18)19)9-5-6-10-20-14-11-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,18,19)
InChIKeyYDJVCBVODPLWQS-UHFFFAOYSA-N
XLogP4.54
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(Phenylsulfanyl)-1H-indol-2-yl]propanoic acid
CID 626785
2-(1-ethyl-4,9-dihydro-3H-thiopyrano[3,4-b]indol-1-yl)acetic acid
CID 12255470
2-((2-Phenyl-1H-indol-3-yl)thio)acetic acid
CID 687308
3-[3-(phenylthio)-1H-indol-2-yl]propanoic acid methyl ester
CID 674282
2-[(2-methyl-1H-indol-3-yl)thio]Acetic acid
CID 759819
2,2-Dimethyl-6-(4-phenylquinolin-2-yl)sulfanylhexanoic acid
CID 10407375
Thiopyrano(2,3-b)indole, 2,3,4,9-tetrahydro-4-((butylamino)methyl)-, oxalate
CID 24846956
3-(3-tert-Butylsulfanyl-5-isopropyl-1H-indol-2-yl)-2,2-dimethyl-propionic acid
CID 19914713
2-(1H-indol-3-ylsulfanyl)butanoic acid
CID 3127236
Indolylsulfanylacetic acid
CID 10750834
3-(2-Indolylthio)Propionic Acid
CID 15162725
Indolyl allyl sulfide
CID 70556868

Frequently Asked Questions

What is the IUPAC name of 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid (CID 106714511) is 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid is CC(C)(CCCCSc1cc2ccccc2[nH]1)C(=O)O.
What is the InChIKey of 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid?
The InChIKey is YDJVCBVODPLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,15(18)19)9-5-6-10-20-14-11-12-7-3-4-8-13(12)17-14/h3-4,7-8,11,17H,5-6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid?
6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid has a molecular weight of 291.42 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-indol-2-ylsulfanyl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).