6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol

C17H25NO2S — CID 88560917

IUPAC6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol
SMILESCC1=Nc2ccc(OOCCCCCCS)cc2C1(C)C
InChIInChI=1S/C17H25NO2S/c1-13-17(2,3)15-12-14(8-9-16(15)18-13)20-19-10-6-4-5-7-11-21/h8-9,12,21H,4-7,10-11H2,1-3H3
InChIKeyWDCBTRUQQYZPKH-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.87
Rot. Bonds8

About 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol

6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol (PubChem CID 88560917) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol.

Molecular Properties

Compound Name6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol
PubChem CID88560917
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol
SMILESCC1=Nc2ccc(OOCCCCCCS)cc2C1(C)C
InChIInChI=1S/C17H25NO2S/c1-13-17(2,3)15-12-14(8-9-16(15)18-13)20-19-10-6-4-5-7-11-21/h8-9,12,21H,4-7,10-11H2,1-3H3
InChIKeyWDCBTRUQQYZPKH-UHFFFAOYSA-N
XLogP4.87
TPSA30.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

9-(3-fluoro-4-methylphenoxy)nonane-1-thiol
CID 107171679
4-(4-bromo-3-methylphenoxy)butane-1-thiol
CID 83134310
12-[4-[(4-methylphenyl)diazenyl]phenoxy]dodecane-1-thiol
CID 101369217
3-octylperoxyphenol
CID 174622967
(4-octylperoxyphenyl)-phenyliodanium
CID 20722055
10-anthracen-2-yloxydecane-1-thiol
CID 10808920
(4-methylphenyl)methyl-[[4-(11-sulfanylundecoxy)phenyl]methyl]azanium
CID 102357955
4-nonylperoxybenzenesulfonic acid
CID 57238402
6-(5-fluoro-2-methylphenoxy)hexane-1-thiol
CID 102988847
[3-[5-[3-(aminomethyl)phenyl]peroxypentoxy]phenyl]methanamine
CID 22002116
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
3-(3,4-dichlorophenoxy)propane-1-thiol
CID 79019672

Frequently Asked Questions

What is the IUPAC name of 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol?
The IUPAC name of 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol (CID 88560917) is 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol.
What is the SMILES notation for 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol?
The canonical SMILES for 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol is CC1=Nc2ccc(OOCCCCCCS)cc2C1(C)C.
What is the InChIKey of 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol?
The InChIKey is WDCBTRUQQYZPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-17(2,3)15-12-14(8-9-16(15)18-13)20-19-10-6-4-5-7-11-21/h8-9,12,21H,4-7,10-11H2,1-3H3.
What are the key properties of 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol?
6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol has a molecular weight of 307.46 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,3-trimethylindol-5-yl)peroxyhexane-1-thiol is sourced from PubChem (CID 88560917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).