1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane

C12H22F2S — CID 10704994

IUPAC1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane
SMILESCSC(F)(F)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22F2S/c1-11(2,3)9-5-7-10(8-6-9)12(13,14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyWOSARPMBMUFFAY-UHFFFAOYSA-N
MW236.37 g/mol
LogP4.79
Rot. Bonds2

About 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane

1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane (PubChem CID 10704994) has the molecular formula C12H22F2S and a molecular weight of 236.37 g/mol. Its IUPAC name is 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane.

Molecular Properties

Compound Name1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane
PubChem CID10704994
Molecular FormulaC12H22F2S
Molecular Weight236.37 g/mol
Exact Mass236.14
IUPAC Name1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane
SMILESCSC(F)(F)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22F2S/c1-11(2,3)9-5-7-10(8-6-9)12(13,14)15-4/h9-10H,5-8H2,1-4H3
InChIKeyWOSARPMBMUFFAY-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane?
The IUPAC name of 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane (CID 10704994) is 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane.
What is the SMILES notation for 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane?
The canonical SMILES for 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane is CSC(F)(F)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane?
The InChIKey is WOSARPMBMUFFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2S/c1-11(2,3)9-5-7-10(8-6-9)12(13,14)15-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane?
1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane has a molecular weight of 236.37 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[difluoro(methylsulfanyl)methyl]cyclohexane is sourced from PubChem (CID 10704994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).