1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene

C33H53NS — CID 22157310

IUPAC1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESCCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(N=C=S)cc3)CC2)CC1
InChIInChI=1S/C33H53NS/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)32-23-25-33(26-24-32)34-27-35/h23-26,28-31H,2-22H2,1H3
InChIKeyGGDDFZKWHHVQFW-UHFFFAOYSA-N
MW495.86 g/mol
LogP11.59
Rot. Bonds16

About 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene

1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene (PubChem CID 22157310) has the molecular formula C33H53NS and a molecular weight of 495.86 g/mol. Its IUPAC name is 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
PubChem CID22157310
Molecular FormulaC33H53NS
Molecular Weight495.86 g/mol
Exact Mass495.39
IUPAC Name1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESCCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(N=C=S)cc3)CC2)CC1
InChIInChI=1S/C33H53NS/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)32-23-25-33(26-24-32)34-27-35/h23-26,28-31H,2-22H2,1H3
InChIKeyGGDDFZKWHHVQFW-UHFFFAOYSA-N
XLogP11.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 511.59
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-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189
1-(4-heptylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22152674
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
CID 88596661
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene?
The IUPAC name of 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene (CID 22157310) is 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene?
The canonical SMILES for 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene is CCCCCCCCCCCCC1CCC(CCC2CCC(c3ccc(N=C=S)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene?
The InChIKey is GGDDFZKWHHVQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53NS/c1-2-3-4-5-6-7-8-9-10-11-12-28-13-15-29(16-14-28)17-18-30-19-21-31(22-20-30)32-23-25-33(26-24-32)34-27-35/h23-26,28-31H,2-22H2,1H3.
What are the key properties of 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene?
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene has a molecular weight of 495.86 g/mol, XLogP of 11.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene is sourced from PubChem (CID 22157310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).