butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one

C16H36O6S — CID 162052431

IUPACbutan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one
SMILESC/C=C(\C)OC.CC(C)=O.CCC(C)=O.COC.CS(C)(=O)=O
InChIInChI=1S/C5H10O.C4H8O.C3H6O.C2H6O2S.C2H6O/c1-4-5(2)6-3;1-3-4(2)5;1-3(2)4;1-5(2,3)4;1-3-2/h4H,1-3H3;3H2,1-2H3;1-2H3;1-2H3;1-2H3/b5-4+;;;;
InChIKeyYYSIXGQTRRJEBX-ZIDOSWBXSA-N
MW356.53 g/mol
LogP3.06
Rot. Bonds2

About butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one

butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one (PubChem CID 162052431) has the molecular formula C16H36O6S and a molecular weight of 356.53 g/mol. Its IUPAC name is butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namebutan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one
PubChem CID162052431
Molecular FormulaC16H36O6S
Molecular Weight356.53 g/mol
Exact Mass356.22
IUPAC Namebutan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one
SMILESC/C=C(\C)OC.CC(C)=O.CCC(C)=O.COC.CS(C)(=O)=O
InChIInChI=1S/C5H10O.C4H8O.C3H6O.C2H6O2S.C2H6O/c1-4-5(2)6-3;1-3-4(2)5;1-3(2)4;1-5(2,3)4;1-3-2/h4H,1-3H3;3H2,1-2H3;1-2H3;1-2H3;1-2H3/b5-4+;;;;
InChIKeyYYSIXGQTRRJEBX-ZIDOSWBXSA-N
XLogP3.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one (CID 162052431) is butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one is C/C=C(\C)OC.CC(C)=O.CCC(C)=O.COC.CS(C)(=O)=O.
What is the InChIKey of butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one?
The InChIKey is YYSIXGQTRRJEBX-ZIDOSWBXSA-N. The full InChI is InChI=1S/C5H10O.C4H8O.C3H6O.C2H6O2S.C2H6O/c1-4-5(2)6-3;1-3-4(2)5;1-3(2)4;1-5(2,3)4;1-3-2/h4H,1-3H3;3H2,1-2H3;1-2H3;1-2H3;1-2H3/b5-4+;;;;.
What are the key properties of butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one?
butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one has a molecular weight of 356.53 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 162052431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).