1-isothiocyanato-4-(4-octylcyclohexyl)benzene

C21H31NS — CID 4072354

IUPAC1-isothiocyanato-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C21H31NS/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-23/h13-16,18-19H,2-12H2,1H3
InChIKeyLPCYDIMBPIGDDK-UHFFFAOYSA-N
MW329.55 g/mol
LogP7.45
Rot. Bonds9

About 1-isothiocyanato-4-(4-octylcyclohexyl)benzene

1-isothiocyanato-4-(4-octylcyclohexyl)benzene (PubChem CID 4072354) has the molecular formula C21H31NS and a molecular weight of 329.55 g/mol. Its IUPAC name is 1-isothiocyanato-4-(4-octylcyclohexyl)benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-(4-octylcyclohexyl)benzene
PubChem CID4072354
Molecular FormulaC21H31NS
Molecular Weight329.55 g/mol
Exact Mass329.22
IUPAC Name1-isothiocyanato-4-(4-octylcyclohexyl)benzene
SMILESCCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C21H31NS/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-23/h13-16,18-19H,2-12H2,1H3
InChIKeyLPCYDIMBPIGDDK-UHFFFAOYSA-N
XLogP7.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.55
LogP ≤ 57.45
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-isothiocyanato-4-(4-octylcyclohexyl)benzene?
The IUPAC name of 1-isothiocyanato-4-(4-octylcyclohexyl)benzene (CID 4072354) is 1-isothiocyanato-4-(4-octylcyclohexyl)benzene.
What is the SMILES notation for 1-isothiocyanato-4-(4-octylcyclohexyl)benzene?
The canonical SMILES for 1-isothiocyanato-4-(4-octylcyclohexyl)benzene is CCCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-isothiocyanato-4-(4-octylcyclohexyl)benzene?
The InChIKey is LPCYDIMBPIGDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NS/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)22-17-23/h13-16,18-19H,2-12H2,1H3.
What are the key properties of 1-isothiocyanato-4-(4-octylcyclohexyl)benzene?
1-isothiocyanato-4-(4-octylcyclohexyl)benzene has a molecular weight of 329.55 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-(4-octylcyclohexyl)benzene is sourced from PubChem (CID 4072354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).