3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]

C20H21NS2 — CID 162295958

IUPAC3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
SMILESCc1ccccc1N1C(C)c2c(sc3sccc23)C12CCCC2
InChIInChI=1S/C20H21NS2/c1-13-7-3-4-8-16(13)21-14(2)17-15-9-12-22-19(15)23-18(17)20(21)10-5-6-11-20/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3
InChIKeyHHSQJLUZECRJGS-UHFFFAOYSA-N
MW339.53 g/mol
LogP6.62
Rot. Bonds1

About 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]

3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] (PubChem CID 162295958) has the molecular formula C20H21NS2 and a molecular weight of 339.53 g/mol. Its IUPAC name is 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane].

Molecular Properties

Compound Name3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
PubChem CID162295958
Molecular FormulaC20H21NS2
Molecular Weight339.53 g/mol
Exact Mass339.11
IUPAC Name3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]
SMILESCc1ccccc1N1C(C)c2c(sc3sccc23)C12CCCC2
InChIInChI=1S/C20H21NS2/c1-13-7-3-4-8-16(13)21-14(2)17-15-9-12-22-19(15)23-18(17)20(21)10-5-6-11-20/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3
InChIKeyHHSQJLUZECRJGS-UHFFFAOYSA-N
XLogP6.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.53
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] with MolForge

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Related Compounds

4-methyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d][1,2]thiazole-6,1'-cyclohexane]
CID 162295939
9-methyl-10-(2-methylphenyl)spiro[7-oxa-3-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4-triene-11,1'-cyclohexane]
CID 162283453
3-methyl-4-(2-methylphenyl)spiro[7-thia-1,4,9-triazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclopentane]
CID 162295924
3,7-dimethyl-4-(2-methylphenyl)spiro[4,7,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
CID 162295719
1,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-b]pyrrole-6,1'-cyclohexane]
CID 162295787
5-methyl-6-(2-methylphenyl)spiro[5H-pyrrolo[3,4-b]pyridine-7,1'-cyclohexane]
CID 162295684
3,4-dimethyl-5-(2-methylphenyl)spiro[4H-pyrrolo[3,4-d]imidazole-6,1'-cyclopentane]
CID 162295677
3,6-dimethyl-5-(2-methylphenyl)spiro[6H-pyrrolo[3,4-d]imidazole-4,1'-cyclohexane]
CID 162295800
3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-8,10-diene-5,1'-cyclopentane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,2'-adamantane];3,7-dimethyl-4-(2-methylphenyl)spiro[1,4,7,9-tetrazatricyclo[6.3.0.02,6]undeca-2(6),8,10-triene-5,1'-cyclohexane];1,10,13,18,18,19,19-heptamethyl-3,5-dithia-11-azapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4(8),6,12,14,16-hexaene;bis(1,3,10,13,18,18,19,19-octamethyl-3,5,8,11-tetrazapentacyclo[9.8.0.02,9.04,8.012,17]nonadeca-2(9),4,6,12,14,16-hexaene)
CID 162295771
3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane]
CID 162295947
bis(1,11,14,19,19,20,20-heptamethyl-3-thia-8,12-diazapentacyclo[10.8.0.02,10.04,9.013,18]icosa-2(10),4(9),5,7,13,15,17-heptaene);3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,2'-adamantane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclohexane];3-methyl-4-(2-methylphenyl)spiro[7-thia-4,9-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene-5,1'-cyclopentane]
CID 162295948
3-methyl-4-(2-methylphenyl)spiro[1,4,7-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene-5,1'-cyclopentane]
CID 162295831

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]?
The IUPAC name of 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] (CID 162295958) is 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane].
What is the SMILES notation for 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]?
The canonical SMILES for 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] is Cc1ccccc1N1C(C)c2c(sc3sccc23)C12CCCC2.
What is the InChIKey of 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]?
The InChIKey is HHSQJLUZECRJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NS2/c1-13-7-3-4-8-16(13)21-14(2)17-15-9-12-22-19(15)23-18(17)20(21)10-5-6-11-20/h3-4,7-9,12,14H,5-6,10-11H2,1-2H3.
What are the key properties of 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane]?
3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] has a molecular weight of 339.53 g/mol, XLogP of 6.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylphenyl)spiro[7,9-dithia-4-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),10-triene-5,1'-cyclopentane] is sourced from PubChem (CID 162295958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).