(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane

C22H29NS — CID 167260137

IUPAC(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane
SMILESCC(C)(C)c1ccc2c(c1)C1Cc3ccccc3C1N2S(C)(C)C
InChIInChI=1S/C22H29NS/c1-22(2,3)16-11-12-20-18(14-16)19-13-15-9-7-8-10-17(15)21(19)23(20)24(4,5)6/h7-12,14,19,21H,13H2,1-6H3
InChIKeyLPONLBOYIIMQTF-UHFFFAOYSA-N
MW339.55 g/mol
LogP5.79
Rot. Bonds1

About (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane

(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane (PubChem CID 167260137) has the molecular formula C22H29NS and a molecular weight of 339.55 g/mol. Its IUPAC name is (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane
PubChem CID167260137
Molecular FormulaC22H29NS
Molecular Weight339.55 g/mol
Exact Mass339.20
IUPAC Name(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane
SMILESCC(C)(C)c1ccc2c(c1)C1Cc3ccccc3C1N2S(C)(C)C
InChIInChI=1S/C22H29NS/c1-22(2,3)16-11-12-20-18(14-16)19-13-15-9-7-8-10-17(15)21(19)23(20)24(4,5)6/h7-12,14,19,21H,13H2,1-6H3
InChIKeyLPONLBOYIIMQTF-UHFFFAOYSA-N
XLogP5.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.55
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_indane(1)', 'substructure': 'N/A'}

Analyze (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane with MolForge

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Launch Full Analysis

Related Compounds

(4bS,9bR)-5,8-dimethyl-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 57298321
8-tert-butyl-5,10-dimethyl-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 138563906
8-methyl-5-(4-propylheptyl)-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 139339685
(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline
CID 176615638
1-(5-tert-butyl-2-methylsulfonylphenyl)piperidine
CID 166005479
1-(4-tert-butyl-2-phenylphenyl)pyrrolidine
CID 168512270
5-prop-2-enyl-9b,10-dihydro-4bH-indeno[1,2-b]indole
CID 67733933
5-tert-butyl-1,3-diphenyl-2H-benzimidazole
CID 155454874
(1R,2S)-1-[(4-tert-butylphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 49463406
13-(4-tert-butyl-2-phenylphenyl)-10-(8-methyl-9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 174008607
tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 67975730
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993

Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane?
The IUPAC name of (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane (CID 167260137) is (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane.
What is the SMILES notation for (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane?
The canonical SMILES for (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane is CC(C)(C)c1ccc2c(c1)C1Cc3ccccc3C1N2S(C)(C)C.
What is the InChIKey of (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane?
The InChIKey is LPONLBOYIIMQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NS/c1-22(2,3)16-11-12-20-18(14-16)19-13-15-9-7-8-10-17(15)21(19)23(20)24(4,5)6/h7-12,14,19,21H,13H2,1-6H3.
What are the key properties of (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane?
(8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane has a molecular weight of 339.55 g/mol, XLogP of 5.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-9b,10-dihydro-4bH-indeno[1,2-b]indol-5-yl)-trimethyl-λ4-sulfane is sourced from PubChem (CID 167260137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).