1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene

C20H29NS — CID 88597674

IUPAC1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(C(C)c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C20H29NS/c1-3-4-5-6-17-7-9-18(10-8-17)16(2)19-11-13-20(14-12-19)21-15-22/h11-14,16-18H,3-10H2,1-2H3
InChIKeyBGWYBMLEYOIPJV-UHFFFAOYSA-N
MW315.53 g/mol
LogP6.91
Rot. Bonds7

About 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene

1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene (PubChem CID 88597674) has the molecular formula C20H29NS and a molecular weight of 315.53 g/mol. Its IUPAC name is 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene
PubChem CID88597674
Molecular FormulaC20H29NS
Molecular Weight315.53 g/mol
Exact Mass315.20
IUPAC Name1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene
SMILESCCCCCC1CCC(C(C)c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C20H29NS/c1-3-4-5-6-17-7-9-18(10-8-17)16(2)19-11-13-20(14-12-19)21-15-22/h11-14,16-18H,3-10H2,1-2H3
InChIKeyBGWYBMLEYOIPJV-UHFFFAOYSA-N
XLogP6.91
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.53
LogP ≤ 56.91
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-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
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-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
4-[1-[4-[1-(4-heptylcyclohexyl)ethyl]cyclohexyl]ethyl]phenol
CID 19846809
2-fluoro-4-isothiocyanato-1-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 101210633
1-(4-isothiocyanatophenyl)-2-methyl-4-(4-pentylcyclohexyl)benzene
CID 168853386
1-[1-[4-[1-(4-butylcyclohexyl)ethyl]cyclohexyl]ethyl]-4-ethylbenzene
CID 19846789
2-fluoro-5-[4-[1-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 19765579
(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 54399509

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene?
The IUPAC name of 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene (CID 88597674) is 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene.
What is the SMILES notation for 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene?
The canonical SMILES for 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene is CCCCCC1CCC(C(C)c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene?
The InChIKey is BGWYBMLEYOIPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NS/c1-3-4-5-6-17-7-9-18(10-8-17)16(2)19-11-13-20(14-12-19)21-15-22/h11-14,16-18H,3-10H2,1-2H3.
What are the key properties of 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene?
1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene has a molecular weight of 315.53 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene is sourced from PubChem (CID 88597674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).