1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene

C19H25NS — CID 88596661

IUPAC1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESC/C=C\CCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C19H25NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h2-3,11-14,16-17H,4-10H2,1H3/b3-2-
InChIKeyACYCOXZQGHVBBF-IHWYPQMZSA-N
MW299.48 g/mol
LogP6.44
Rot. Bonds6

About 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene

1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene (PubChem CID 88596661) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
PubChem CID88596661
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene
SMILESC/C=C\CCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C19H25NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h2-3,11-14,16-17H,4-10H2,1H3/b3-2-
InChIKeyACYCOXZQGHVBBF-IHWYPQMZSA-N
XLogP6.44
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.44
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': 'isolated_alkene', '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-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
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-tert-butylcyclohexyl)-4-isothiocyanatobenzene
CID 90912301
1-methyl-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]benzene
CID 18341909
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1,2,3-trifluoro-5-[4-[2-(4-hex-4-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54387673
2-[4-(4-butylcyclohexyl)phenyl]-1,3-difluoro-5-isothiocyanatobenzene
CID 163272948

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene?
The IUPAC name of 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene (CID 88596661) is 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene.
What is the SMILES notation for 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene?
The canonical SMILES for 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene is C/C=C\CCCC1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene?
The InChIKey is ACYCOXZQGHVBBF-IHWYPQMZSA-N. The full InChI is InChI=1S/C19H25NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h2-3,11-14,16-17H,4-10H2,1H3/b3-2-.
What are the key properties of 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene?
1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene has a molecular weight of 299.48 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-hex-4-enyl]cyclohexyl]-4-isothiocyanatobenzene is sourced from PubChem (CID 88596661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).