1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane

C21H29NS — CID 3533590

IUPAC1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
SMILESCCCCCCC12CCC(c3ccc(N=C=S)cc3)(CC1)CC2
InChIInChI=1S/C21H29NS/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-6-8-19(9-7-18)22-17-23/h6-9H,2-5,10-16H2,1H3
InChIKeyQFAIJDOQNIKXJY-UHFFFAOYSA-N
MW327.54 g/mol
LogP6.98
Rot. Bonds7

About 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane

1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane (PubChem CID 3533590) has the molecular formula C21H29NS and a molecular weight of 327.54 g/mol. Its IUPAC name is 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
PubChem CID3533590
Molecular FormulaC21H29NS
Molecular Weight327.54 g/mol
Exact Mass327.20
IUPAC Name1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane
SMILESCCCCCCC12CCC(c3ccc(N=C=S)cc3)(CC1)CC2
InChIInChI=1S/C21H29NS/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-6-8-19(9-7-18)22-17-23/h6-9H,2-5,10-16H2,1H3
InChIKeyQFAIJDOQNIKXJY-UHFFFAOYSA-N
XLogP6.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.54
LogP ≤ 56.98
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-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane?
The IUPAC name of 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane (CID 3533590) is 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane is CCCCCCC12CCC(c3ccc(N=C=S)cc3)(CC1)CC2.
What is the InChIKey of 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane?
The InChIKey is QFAIJDOQNIKXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NS/c1-2-3-4-5-10-20-11-14-21(15-12-20,16-13-20)18-6-8-19(9-7-18)22-17-23/h6-9H,2-5,10-16H2,1H3.
What are the key properties of 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane?
1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane has a molecular weight of 327.54 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(4-isothiocyanatophenyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 3533590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).