1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene

C27H35NS — CID 3918405

IUPAC1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C27H35NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h11-14,17-20,22,25H,2-10,15-16H2,1H3
InChIKeyGFLJBHDKHDTGGY-UHFFFAOYSA-N
MW405.65 g/mol
LogP8.45
Rot. Bonds10

About 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene

1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene (PubChem CID 3918405) has the molecular formula C27H35NS and a molecular weight of 405.65 g/mol. Its IUPAC name is 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
PubChem CID3918405
Molecular FormulaC27H35NS
Molecular Weight405.65 g/mol
Exact Mass405.25
IUPAC Name1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene
SMILESCCCCCCC1CCC(c2ccc(CCc3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C27H35NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h11-14,17-20,22,25H,2-10,15-16H2,1H3
InChIKeyGFLJBHDKHDTGGY-UHFFFAOYSA-N
XLogP8.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.65
LogP ≤ 58.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The IUPAC name of 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene (CID 3918405) is 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene.
What is the SMILES notation for 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The canonical SMILES for 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene is CCCCCCC1CCC(c2ccc(CCc3ccc(N=C=S)cc3)cc2)CC1.
What is the InChIKey of 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
The InChIKey is GFLJBHDKHDTGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h11-14,17-20,22,25H,2-10,15-16H2,1H3.
What are the key properties of 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene?
1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene has a molecular weight of 405.65 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylcyclohexyl)-4-[2-(4-isothiocyanatophenyl)ethyl]benzene is sourced from PubChem (CID 3918405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).