2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

C22H34FNS — CID 89201356

IUPAC2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CCC(N=C=S)C(F)C3)CC2)CC1
InChIInChI=1S/C22H34FNS/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-22(24-15-25)21(23)14-20/h6-7,16-22H,2-5,8-14H2,1H3
InChIKeyKDVDHRSAJIJFIP-UHFFFAOYSA-N
MW363.59 g/mol
LogP6.78
Rot. Bonds4

About 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (PubChem CID 89201356) has the molecular formula C22H34FNS and a molecular weight of 363.59 g/mol. Its IUPAC name is 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
PubChem CID89201356
Molecular FormulaC22H34FNS
Molecular Weight363.59 g/mol
Exact Mass363.24
IUPAC Name2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CCC(N=C=S)C(F)C3)CC2)CC1
InChIInChI=1S/C22H34FNS/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-22(24-15-25)21(23)14-20/h6-7,16-22H,2-5,8-14H2,1H3
InChIKeyKDVDHRSAJIJFIP-UHFFFAOYSA-N
XLogP6.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The IUPAC name of 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (CID 89201356) is 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The canonical SMILES for 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is CC1CCC(C=CC2CCC(C3CCC(N=C=S)C(F)C3)CC2)CC1.
What is the InChIKey of 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The InChIKey is KDVDHRSAJIJFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FNS/c1-16-2-4-17(5-3-16)6-7-18-8-10-19(11-9-18)20-12-13-22(24-15-25)21(23)14-20/h6-7,16-22H,2-5,8-14H2,1H3.
What are the key properties of 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane has a molecular weight of 363.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-isothiocyanato-4-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 89201356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).