4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile

C19H20N2O3S3 — CID 20756530

IUPAC4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
SMILESCC(C)(C)c1cc2c(cc1SSO)CCN2S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N2O3S3/c1-19(2,3)16-11-17-14(10-18(16)25-26-22)8-9-21(17)27(23,24)15-6-4-13(12-20)5-7-15/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyOBHWTGRHUGORRE-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.82
Rot. Bonds4

About 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile

4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile (PubChem CID 20756530) has the molecular formula C19H20N2O3S3 and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
PubChem CID20756530
Molecular FormulaC19H20N2O3S3
Molecular Weight420.58 g/mol
Exact Mass420.06
IUPAC Name4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile
SMILESCC(C)(C)c1cc2c(cc1SSO)CCN2S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C19H20N2O3S3/c1-19(2,3)16-11-17-14(10-18(16)25-26-22)8-9-21(17)27(23,24)15-6-4-13(12-20)5-7-15/h4-7,10-11,22H,8-9H2,1-3H3
InChIKeyOBHWTGRHUGORRE-UHFFFAOYSA-N
XLogP4.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
6-tert-butyl-5-(4-methylphenyl)sulfonylsulfanyl-2,3-dihydroindole-1-carboxylic acid
CID 22572741
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524262
2-[2-[3-[(5-chloro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]propyl]-5-cyanobenzoic acid
CID 142866003
1-(4-methylisoquinolin-5-yl)sulfonyl-2,3-dihydroindole-6-carbonitrile
CID 146524312
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-cyano-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzamide
CID 24993216
4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543

Frequently Asked Questions

What is the IUPAC name of 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile (CID 20756530) is 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile is CC(C)(C)c1cc2c(cc1SSO)CCN2S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile?
The InChIKey is OBHWTGRHUGORRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S3/c1-19(2,3)16-11-17-14(10-18(16)25-26-22)8-9-21(17)27(23,24)15-6-4-13(12-20)5-7-15/h4-7,10-11,22H,8-9H2,1-3H3.
What are the key properties of 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile?
4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile has a molecular weight of 420.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-tert-butyl-5-(hydroxydisulfanyl)-2,3-dihydroindol-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 20756530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).