1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene

C19H27NS — CID 3451472

IUPAC1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene
SMILESCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C19H27NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h11-14,16-17H,2-10H2,1H3
InChIKeySTLICVZWECVJDT-UHFFFAOYSA-N
MW301.50 g/mol
LogP6.67
Rot. Bonds7

About 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene

1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene (PubChem CID 3451472) has the molecular formula C19H27NS and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene
PubChem CID3451472
Molecular FormulaC19H27NS
Molecular Weight301.50 g/mol
Exact Mass301.19
IUPAC Name1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene
SMILESCCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C19H27NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h11-14,16-17H,2-10H2,1H3
InChIKeySTLICVZWECVJDT-UHFFFAOYSA-N
XLogP6.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.50
LogP ≤ 56.67
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-isothiocyanatobenzene?
The IUPAC name of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene (CID 3451472) is 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene is CCCCCCC1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene?
The InChIKey is STLICVZWECVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h11-14,16-17H,2-10H2,1H3.
What are the key properties of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene?
1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene has a molecular weight of 301.50 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene is sourced from PubChem (CID 3451472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).