cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane

C21H28S — CID 123308547

IUPACcyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane
SMILESC=S(C)(C1=CCCC=C1)(C1=CC=CCC1)C1(C)C=CC=CC1
InChIInChI=1S/C21H28S/c1-21(17-11-6-12-18-21)22(2,3,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,6-7,9,11-13,15-17H,2,5,8,10,14,18H2,1,3H3
InChIKeyCIXDPGBREMDNNP-UHFFFAOYSA-N
MW312.52 g/mol
LogP6.13
Rot. Bonds3

About cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane

cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane (PubChem CID 123308547) has the molecular formula C21H28S and a molecular weight of 312.52 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane
PubChem CID123308547
Molecular FormulaC21H28S
Molecular Weight312.52 g/mol
Exact Mass312.19
IUPAC Namecyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane
SMILESC=S(C)(C1=CCCC=C1)(C1=CC=CCC1)C1(C)C=CC=CC1
InChIInChI=1S/C21H28S/c1-21(17-11-6-12-18-21)22(2,3,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,6-7,9,11-13,15-17H,2,5,8,10,14,18H2,1,3H3
InChIKeyCIXDPGBREMDNNP-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane 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

1,4-Bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene
CID 58960670
5-Methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 89388002
Di(cyclohexa-1,5-dien-1-yl)-methyl-(2-methylcyclohex-3-en-1-yl)-lambda4-sulfane
CID 91124349
1-Cyclohexa-1,5-dien-1-ylethyl-ethyl-propan-2-ylidene-lambda4-sulfane
CID 91383027
2-Methyl-5-(4-methylcyclohexa-1,5-dien-1-yl)sulfanylcyclohexa-1,3-diene
CID 121296819
5-Tert-butylsulfanylcyclohexa-1,3-diene
CID 122504534
Cyclohexa-2,4-dien-1-yl-hexa-1,5-dien-3-yl-hex-4-enyl-methyl-lambda4-sulfane
CID 123373843
5-Methyl-2-propylsulfanylcyclohexa-1,3-diene
CID 123417139
2-hexa-2,4-dien-3-yl-6-pent-2-en-3-yl-4H-thiopyran
CID 123985171
3,5-Dimethyl-2-(6-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
CID 129016965
trimethyl-[(5S)-5-methylcyclohexa-1,3-dien-1-yl]-lambda4-sulfane
CID 130183505
5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran
CID 130306909

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane?
The IUPAC name of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane (CID 123308547) is cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane.
What is the SMILES notation for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane?
The canonical SMILES for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane is C=S(C)(C1=CCCC=C1)(C1=CC=CCC1)C1(C)C=CC=CC1.
What is the InChIKey of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane?
The InChIKey is CIXDPGBREMDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28S/c1-21(17-11-6-12-18-21)22(2,3,19-13-7-4-8-14-19)20-15-9-5-10-16-20/h4,6-7,9,11-13,15-17H,2,5,8,10,14,18H2,1,3H3.
What are the key properties of cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane?
cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane has a molecular weight of 312.52 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-yl-cyclohexa-1,5-dien-1-yl-methyl-(1-methylcyclohexa-2,4-dien-1-yl)-methylidene-λ6-sulfane is sourced from PubChem (CID 123308547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).