[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane

C13H21F7S — CID 89390369

IUPAC[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(C2CC(F)C(S(F)(F)(F)(F)F)C(F)C2)CC1
InChIInChI=1S/C13H21F7S/c1-8-2-4-9(5-3-8)10-6-11(14)13(12(15)7-10)21(16,17,18,19)20/h8-13H,2-7H2,1H3
InChIKeyKARKYDNKEBNZPX-UHFFFAOYSA-N
MW342.36 g/mol
LogP6.57
Rot. Bonds2

About [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane

[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane (PubChem CID 89390369) has the molecular formula C13H21F7S and a molecular weight of 342.36 g/mol. Its IUPAC name is [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane
PubChem CID89390369
Molecular FormulaC13H21F7S
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane
SMILESCC1CCC(C2CC(F)C(S(F)(F)(F)(F)F)C(F)C2)CC1
InChIInChI=1S/C13H21F7S/c1-8-2-4-9(5-3-8)10-6-11(14)13(12(15)7-10)21(16,17,18,19)20/h8-13H,2-7H2,1H3
InChIKeyKARKYDNKEBNZPX-UHFFFAOYSA-N
XLogP6.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.36
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane?
The IUPAC name of [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane (CID 89390369) is [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane is CC1CCC(C2CC(F)C(S(F)(F)(F)(F)F)C(F)C2)CC1.
What is the InChIKey of [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane?
The InChIKey is KARKYDNKEBNZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F7S/c1-8-2-4-9(5-3-8)10-6-11(14)13(12(15)7-10)21(16,17,18,19)20/h8-13H,2-7H2,1H3.
What are the key properties of [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane?
[2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane has a molecular weight of 342.36 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-4-(4-methylcyclohexyl)cyclohexyl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 89390369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).