4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene

C28H42S — CID 164756230

IUPAC4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCCCCCC1=CC2SC2(c2ccc(CCCCCCCC)cc2)C=C1
InChIInChI=1S/C28H42S/c1-3-5-7-9-11-13-15-24-17-19-26(20-18-24)28-22-21-25(23-27(28)29-28)16-14-12-10-8-6-4-2/h17-23,27H,3-16H2,1-2H3
InChIKeyCQVPLPQTGUGAIO-UHFFFAOYSA-N
MW410.71 g/mol
LogP9.15
Rot. Bonds15

About 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene

4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 164756230) has the molecular formula C28H42S and a molecular weight of 410.71 g/mol. Its IUPAC name is 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID164756230
Molecular FormulaC28H42S
Molecular Weight410.71 g/mol
Exact Mass410.30
IUPAC Name4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCCCCCCC1=CC2SC2(c2ccc(CCCCCCCC)cc2)C=C1
InChIInChI=1S/C28H42S/c1-3-5-7-9-11-13-15-24-17-19-26(20-18-24)28-22-21-25(23-27(28)29-28)16-14-12-10-8-6-4-2/h17-23,27H,3-16H2,1-2H3
InChIKeyCQVPLPQTGUGAIO-UHFFFAOYSA-N
XLogP9.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-dodecyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-1-ol
CID 154210233
1-butyl-4-nonylbenzene
CID 59545302
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
(4-nonylphenyl)phosphane;phosphane
CID 174846018
3-(4-hexylphenyl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171957207
4-dodecylpyridin-1-ium iodide
CID 175685302
1-methyl-4-octylbenzene
CID 11052746
6-(2-cyanophenyl)-1-(4-heptylphenyl)-4-pentylcyclohexa-2,4-diene-1-carboxylate
CID 22121560
magnesium;1-ethyl-4-heptylbenzene;bromide
CID 156847228
4,4-bis(4-octylphenyl)indene
CID 141358327
CID 59759292
CID 59759292

Frequently Asked Questions

What is the IUPAC name of 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 164756230) is 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is CCCCCCCCC1=CC2SC2(c2ccc(CCCCCCCC)cc2)C=C1.
What is the InChIKey of 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is CQVPLPQTGUGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42S/c1-3-5-7-9-11-13-15-24-17-19-26(20-18-24)28-22-21-25(23-27(28)29-28)16-14-12-10-8-6-4-2/h17-23,27H,3-16H2,1-2H3.
What are the key properties of 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 410.71 g/mol, XLogP of 9.15, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1-(4-octylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 164756230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).