1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide

C39H78F2O3S — CID 159071052

IUPAC1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
SMILESC.CC(C)C1C(C)CCCC1(F)F.CC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C
InChIInChI=1S/C10H18F2.C10H20.C9H18O2S.C9H18O.CH4/c1-7(2)9-8(3)5-4-6-10(9,11)12;1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3;/h7-9H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyJZQPYSPGCYUXIE-UHFFFAOYSA-N
MW665.11 g/mol
LogP11.85
Rot. Bonds4

About 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide

1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide (PubChem CID 159071052) has the molecular formula C39H78F2O3S and a molecular weight of 665.11 g/mol. Its IUPAC name is 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide.

Molecular Properties

Compound Name1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
PubChem CID159071052
Molecular FormulaC39H78F2O3S
Molecular Weight665.11 g/mol
Exact Mass664.56
IUPAC Name1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
SMILESC.CC(C)C1C(C)CCCC1(F)F.CC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C
InChIInChI=1S/C10H18F2.C10H20.C9H18O2S.C9H18O.CH4/c1-7(2)9-8(3)5-4-6-10(9,11)12;1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3;/h7-9H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4
InChIKeyJZQPYSPGCYUXIE-UHFFFAOYSA-N
XLogP11.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.11
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

1,1-Difluoro-3-methyl-2-propan-2-ylcyclohexane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 161213115
Methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159611892
1-Methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide
CID 159941079

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The IUPAC name of 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide (CID 159071052) is 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide.
What is the SMILES notation for 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The canonical SMILES for 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide is C.CC(C)C1C(C)CCCC1(F)F.CC(C)C1CCCCC1C.CC(C)C1CCOCC1C.CC(C)C1CS(=O)(=O)CCC1C.
What is the InChIKey of 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
The InChIKey is JZQPYSPGCYUXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2.C10H20.C9H18O2S.C9H18O.CH4/c1-7(2)9-8(3)5-4-6-10(9,11)12;1-8(2)10-7-5-4-6-9(10)3;1-7(2)9-6-12(10,11)5-4-8(9)3;1-7(2)9-4-5-10-6-8(9)3;/h7-9H,4-6H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3;7-9H,4-6H2,1-3H3;1H4.
What are the key properties of 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide?
1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide has a molecular weight of 665.11 g/mol, XLogP of 11.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-methyl-2-propan-2-ylcyclohexane;methane;1-methyl-2-propan-2-ylcyclohexane;3-methyl-4-propan-2-yloxane;4-methyl-3-propan-2-ylthiane 1,1-dioxide is sourced from PubChem (CID 159071052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).