1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene

C31H43NS — CID 22157189

IUPAC1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C31H43NS/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-33/h17-24,26-27H,2-16H2,1H3
InChIKeyUQTDBOFOKYWBGE-UHFFFAOYSA-N
MW461.76 g/mol
LogP10.67
Rot. Bonds14

About 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene

1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene (PubChem CID 22157189) has the molecular formula C31H43NS and a molecular weight of 461.76 g/mol. Its IUPAC name is 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
PubChem CID22157189
Molecular FormulaC31H43NS
Molecular Weight461.76 g/mol
Exact Mass461.31
IUPAC Name1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C31H43NS/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-33/h17-24,26-27H,2-16H2,1H3
InChIKeyUQTDBOFOKYWBGE-UHFFFAOYSA-N
XLogP10.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.76
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-isothiocyanato-2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 168853369
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene (CID 22157189) is 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene is CCCCCCCCCCCCC1CCC(c2ccc(-c3ccc(N=C=S)cc3)cc2)CC1.
What is the InChIKey of 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
The InChIKey is UQTDBOFOKYWBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NS/c1-2-3-4-5-6-7-8-9-10-11-12-26-13-15-27(16-14-26)28-17-19-29(20-18-28)30-21-23-31(24-22-30)32-25-33/h17-24,26-27H,2-16H2,1H3.
What are the key properties of 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene?
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene has a molecular weight of 461.76 g/mol, XLogP of 10.67, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 22157189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).