1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

C27H31NS — CID 101231370

IUPAC1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C27H31NS/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)28-21-29/h11-14,17-20,22-23H,2-10H2,1H3
InChIKeyJJPAEDWZVIOJMA-UHFFFAOYSA-N
MW401.62 g/mol
LogP7.75
Rot. Bonds7

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

1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 101231370) has the molecular formula C27H31NS and a molecular weight of 401.62 g/mol. Its IUPAC name is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID101231370
Molecular FormulaC27H31NS
Molecular Weight401.62 g/mol
Exact Mass401.22
IUPAC Name1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCC1CCC(CCc2ccc(C#Cc3ccc(N=C=S)cc3)cc2)CC1
InChIInChI=1S/C27H31NS/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)28-21-29/h11-14,17-20,22-23H,2-10H2,1H3
InChIKeyJJPAEDWZVIOJMA-UHFFFAOYSA-N
XLogP7.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-hept-3-enyl]phenyl]ethynyl]benzene
CID 139787998
1-[(E)-but-1-enyl]-4-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787862
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]benzene
CID 139788019
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[(E)-hept-3-enyl]-4-[2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139787874
1-[2-(4-decylcyclohexyl)ethyl]-4-[2-(4-prop-2-enylphenyl)ethynyl]benzene
CID 139787890
1-isothiocyanato-4-[3-[2-(4-pentylphenyl)ethyl]cyclohexyl]benzene
CID 57072623
4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]benzonitrile
CID 14439252
2-[2-(4-butylphenyl)ethynyl]-5-isothiocyanatopyrimidine
CID 164525972
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (CID 101231370) is 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is CCCCC1CCC(CCc2ccc(C#Cc3ccc(N=C=S)cc3)cc2)CC1.
What is the InChIKey of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is JJPAEDWZVIOJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NS/c1-2-3-4-22-5-7-23(8-6-22)9-10-24-11-13-25(14-12-24)15-16-26-17-19-27(20-18-26)28-21-29/h11-14,17-20,22-23H,2-10H2,1H3.
What are the key properties of 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 401.62 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 101231370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).