2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

C26H46F2S — CID 153354237

IUPAC2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCC(C)SC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C26H46F2S/c1-4-5-6-7-19(3)29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h18-26H,4-17H2,1-3H3
InChIKeyLMWQVSVXMYIKMK-UHFFFAOYSA-N
MW428.72 g/mol
LogP8.78
Rot. Bonds8

About 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane

2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (PubChem CID 153354237) has the molecular formula C26H46F2S and a molecular weight of 428.72 g/mol. Its IUPAC name is 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
PubChem CID153354237
Molecular FormulaC26H46F2S
Molecular Weight428.72 g/mol
Exact Mass428.33
IUPAC Name2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
SMILESCCCCCC(C)SC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F
InChIInChI=1S/C26H46F2S/c1-4-5-6-7-19(3)29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h18-26H,4-17H2,1-3H3
InChIKeyLMWQVSVXMYIKMK-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The IUPAC name of 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane (CID 153354237) is 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The canonical SMILES for 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is CCCCCC(C)SC1CCC(C2CCC(C3CCC(C)CC3)CC2)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
The InChIKey is LMWQVSVXMYIKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46F2S/c1-4-5-6-7-19(3)29-24-17-16-23(25(27)26(24)28)22-14-12-21(13-15-22)20-10-8-18(2)9-11-20/h18-26H,4-17H2,1-3H3.
What are the key properties of 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane?
2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane has a molecular weight of 428.72 g/mol, XLogP of 8.78, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-heptan-2-ylsulfanyl-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 153354237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).