1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

C22H33F2NS — CID 89201354

IUPAC1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CC(F)C(N=C=S)C(F)C3)CC2)CC1
InChIInChI=1S/C22H33F2NS/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h6-7,15-22H,2-5,8-13H2,1H3
InChIKeyPBAJSOYRRHNZAW-UHFFFAOYSA-N
MW381.58 g/mol
LogP6.73
Rot. Bonds4

About 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane

1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (PubChem CID 89201354) has the molecular formula C22H33F2NS and a molecular weight of 381.58 g/mol. Its IUPAC name is 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
PubChem CID89201354
Molecular FormulaC22H33F2NS
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane
SMILESCC1CCC(C=CC2CCC(C3CC(F)C(N=C=S)C(F)C3)CC2)CC1
InChIInChI=1S/C22H33F2NS/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h6-7,15-22H,2-5,8-13H2,1H3
InChIKeyPBAJSOYRRHNZAW-UHFFFAOYSA-N
XLogP6.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 56.73
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 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The IUPAC name of 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane (CID 89201354) is 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is CC1CCC(C=CC2CCC(C3CC(F)C(N=C=S)C(F)C3)CC2)CC1.
What is the InChIKey of 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
The InChIKey is PBAJSOYRRHNZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F2NS/c1-15-2-4-16(5-3-15)6-7-17-8-10-18(11-9-17)19-12-20(23)22(25-14-26)21(24)13-19/h6-7,15-22H,2-5,8-13H2,1H3.
What are the key properties of 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane?
1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane has a molecular weight of 381.58 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-isothiocyanato-5-[4-[2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 89201354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).