benzene;ethane;methylsulfonylmethane

C20H36O2S — CID 91424980

IUPACbenzene;ethane;methylsulfonylmethane
SMILESCC.CC.CC.CS(C)(=O)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C2H6O2S.3C2H6/c2*1-2-4-6-5-3-1;1-5(2,3)4;3*1-2/h2*1-6H;1-2H3;3*1-2H3
InChIKeyCIEGWJQYQAQTGA-UHFFFAOYSA-N
MW340.57 g/mol
LogP6.11
Rot. Bonds

About benzene;ethane;methylsulfonylmethane

benzene;ethane;methylsulfonylmethane (PubChem CID 91424980) has the molecular formula C20H36O2S and a molecular weight of 340.57 g/mol. Its IUPAC name is benzene;ethane;methylsulfonylmethane.

Molecular Properties

Compound Namebenzene;ethane;methylsulfonylmethane
PubChem CID91424980
Molecular FormulaC20H36O2S
Molecular Weight340.57 g/mol
Exact Mass340.24
IUPAC Namebenzene;ethane;methylsulfonylmethane
SMILESCC.CC.CC.CS(C)(=O)=O.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C2H6O2S.3C2H6/c2*1-2-4-6-5-3-1;1-5(2,3)4;3*1-2/h2*1-6H;1-2H3;3*1-2H3
InChIKeyCIEGWJQYQAQTGA-UHFFFAOYSA-N
XLogP6.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;methylsulfonylmethane?
The IUPAC name of benzene;ethane;methylsulfonylmethane (CID 91424980) is benzene;ethane;methylsulfonylmethane.
What is the SMILES notation for benzene;ethane;methylsulfonylmethane?
The canonical SMILES for benzene;ethane;methylsulfonylmethane is CC.CC.CC.CS(C)(=O)=O.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methylsulfonylmethane?
The InChIKey is CIEGWJQYQAQTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C2H6O2S.3C2H6/c2*1-2-4-6-5-3-1;1-5(2,3)4;3*1-2/h2*1-6H;1-2H3;3*1-2H3.
What are the key properties of benzene;ethane;methylsulfonylmethane?
benzene;ethane;methylsulfonylmethane has a molecular weight of 340.57 g/mol, XLogP of 6.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methylsulfonylmethane is sourced from PubChem (CID 91424980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).