3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

C25H32S2 — CID 145163348

IUPAC3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)SC(SC(C)(C)C)(c1ccc2c(c1)CC2)c1ccc2c(c1)CC2
InChIInChI=1S/C25H32S2/c1-23(2,3)26-25(27-24(4,5)6,21-13-11-17-7-9-19(17)15-21)22-14-12-18-8-10-20(18)16-22/h11-16H,7-10H2,1-6H3
InChIKeyBJNSJEMGWCAORM-UHFFFAOYSA-N
MW396.67 g/mol
LogP7.15
Rot. Bonds4

About 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene

3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 145163348) has the molecular formula C25H32S2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID145163348
Molecular FormulaC25H32S2
Molecular Weight396.67 g/mol
Exact Mass396.19
IUPAC Name3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCC(C)(C)SC(SC(C)(C)C)(c1ccc2c(c1)CC2)c1ccc2c(c1)CC2
InChIInChI=1S/C25H32S2/c1-23(2,3)26-25(27-24(4,5)6,21-13-11-17-7-9-19(17)15-21)22-14-12-18-8-10-20(18)16-22/h11-16H,7-10H2,1-6H3
InChIKeyBJNSJEMGWCAORM-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 15438926
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-methylpropane-1-thiol
CID 163562027
2-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 3052971
1-(3,4-dimethylphenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 63411446
3-(2,3-dihydro-1H-inden-5-yl)-N-ethyl-3-methylbutan-1-amine
CID 79830298
1-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 63406681
1-(4-bromo-1,3-thiazol-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 114684152
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]acetonitrile
CID 115131481
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
6-(1,1-difluoro-2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 116841362
1-cyclohexyl-1-(2,3-dihydro-1H-inden-5-yl)ethanol
CID 114194209

Frequently Asked Questions

What is the IUPAC name of 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene (CID 145163348) is 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is CC(C)(C)SC(SC(C)(C)C)(c1ccc2c(c1)CC2)c1ccc2c(c1)CC2.
What is the InChIKey of 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is BJNSJEMGWCAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32S2/c1-23(2,3)26-25(27-24(4,5)6,21-13-11-17-7-9-19(17)15-21)22-14-12-18-8-10-20(18)16-22/h11-16H,7-10H2,1-6H3.
What are the key properties of 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene?
3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 396.67 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-bis(tert-butylsulfanyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 145163348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).