benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)

C91H180F12O14S4 — CID 160630765

IUPACbenzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)
SMILESCC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)(C)C.CC(C)=O.CC(C)=O.CCC.CCC.CCC.COC.COC.COC.COC.COC.COC.COC.COC.CS(C)(=O)=O.CS(C)(=O)=O.CSC.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C6H6.2C5H6F6.2C5H12.2C3H6O.3C3H8.2C2H6O2S.8C2H6O.2C2H6S.C2H6/c5*1-2-4-6-5-3-1;2*1-3(2,4(6,7)8)5(9,10)11;2*1-5(2,3)4;2*1-3(2)4;3*1-3-2;2*1-5(2,3)4;10*1-3-2;1-2/h5*1-6H;2*1-2H3;2*1-4H3;2*1-2H3;3*3H2,1-2H3;2*1-2H3;10*1-2H3;1-2H3
InChIKeyRHWZBUUSKVUDST-UHFFFAOYSA-N
MW1854.67 g/mol
LogP28.66
Rot. Bonds

About benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)

benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) (PubChem CID 160630765) has the molecular formula C91H180F12O14S4 and a molecular weight of 1854.67 g/mol. Its IUPAC name is benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one).

Molecular Properties

Compound Namebenzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)
PubChem CID160630765
Molecular FormulaC91H180F12O14S4
Molecular Weight1854.67 g/mol
Exact Mass1853.21
IUPAC Namebenzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)
SMILESCC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)(C)C.CC(C)=O.CC(C)=O.CCC.CCC.CCC.COC.COC.COC.COC.COC.COC.COC.COC.CS(C)(=O)=O.CS(C)(=O)=O.CSC.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/5C6H6.2C5H6F6.2C5H12.2C3H6O.3C3H8.2C2H6O2S.8C2H6O.2C2H6S.C2H6/c5*1-2-4-6-5-3-1;2*1-3(2,4(6,7)8)5(9,10)11;2*1-5(2,3)4;2*1-3(2)4;3*1-3-2;2*1-5(2,3)4;10*1-3-2;1-2/h5*1-6H;2*1-2H3;2*1-4H3;2*1-2H3;3*3H2,1-2H3;2*1-2H3;10*1-2H3;1-2H3
InChIKeyRHWZBUUSKVUDST-UHFFFAOYSA-N
XLogP28.66
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001854.67
LogP ≤ 528.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)?
The IUPAC name of benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) (CID 160630765) is benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one).
What is the SMILES notation for benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)?
The canonical SMILES for benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) is CC.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C(F)(F)F)C(F)(F)F.CC(C)(C)C.CC(C)(C)C.CC(C)=O.CC(C)=O.CCC.CCC.CCC.COC.COC.COC.COC.COC.COC.COC.COC.CS(C)(=O)=O.CS(C)(=O)=O.CSC.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)?
The InChIKey is RHWZBUUSKVUDST-UHFFFAOYSA-N. The full InChI is InChI=1S/5C6H6.2C5H6F6.2C5H12.2C3H6O.3C3H8.2C2H6O2S.8C2H6O.2C2H6S.C2H6/c5*1-2-4-6-5-3-1;2*1-3(2,4(6,7)8)5(9,10)11;2*1-5(2,3)4;2*1-3(2)4;3*1-3-2;2*1-5(2,3)4;10*1-3-2;1-2/h5*1-6H;2*1-2H3;2*1-4H3;2*1-2H3;3*3H2,1-2H3;2*1-2H3;10*1-2H3;1-2H3.
What are the key properties of benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one)?
benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) has a molecular weight of 1854.67 g/mol, XLogP of 28.66, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2,2-dimethylpropane);ethane;bis(1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane);methoxymethane;methylsulfanylmethane;methylsulfonylmethane;propane;bis(propan-2-one) is sourced from PubChem (CID 160630765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).