butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

C28H73N3O9S3 — CID 167596500

IUPACbutan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESC.C.C.C.C.CC(C)=O.CC(N)=S.CCC(C)=O.CCNC(C)=O.CNC(C)=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O
InChIInChI=1S/C4H9NO.C4H8O.C3H7NO.C3H6O2.C3H6O.C2H5NS.C2H6O2S.C2H6OS.5CH4/c1-3-5-4(2)6;1-3-4(2)5;1-3(5)4-2;1-3(4)5-2;1-3(2)4;1-2(3)4;1-5(2,3)4;1-4(2)3;;;;;/h3H2,1-2H3,(H,5,6);3H2,1-2H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;5*1H4
InChIKeyJDGAMCWOHYQQMG-UHFFFAOYSA-N
MW692.11 g/mol
LogP4.78
Rot. Bonds2

About butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (PubChem CID 167596500) has the molecular formula C28H73N3O9S3 and a molecular weight of 692.11 g/mol. Its IUPAC name is butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namebutan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
PubChem CID167596500
Molecular FormulaC28H73N3O9S3
Molecular Weight692.11 g/mol
Exact Mass691.45
IUPAC Namebutan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESC.C.C.C.C.CC(C)=O.CC(N)=S.CCC(C)=O.CCNC(C)=O.CNC(C)=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O
InChIInChI=1S/C4H9NO.C4H8O.C3H7NO.C3H6O2.C3H6O.C2H5NS.C2H6O2S.C2H6OS.5CH4/c1-3-5-4(2)6;1-3-4(2)5;1-3(5)4-2;1-3(4)5-2;1-3(2)4;1-2(3)4;1-5(2,3)4;1-4(2)3;;;;;/h3H2,1-2H3,(H,5,6);3H2,1-2H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;5*1H4
InChIKeyJDGAMCWOHYQQMG-UHFFFAOYSA-N
XLogP4.78
TPSA195.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.11
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;N-ethylacetamide;methane;methoxymethane;bis(N-methylacetamide);methyl acetate;N-methylformamide;tris(propan-2-one)
CID 160804840
butan-2-ol;butan-2-one;ethane;bis(N-ethylacetamide);N'-ethylethanimidamide;methane;1-methylsulfinylethane;1-methylsulfonylethane;propane
CID 157276067
N-ethylacetamide;hydrochloride
CID 87177071
CID 88764909
CID 88764909
butan-2-one;(E)-2-methoxybut-2-ene;methoxymethane;methylsulfonylmethane;propan-2-one
CID 162052431
butan-2-one;ethane;methane;1-methoxypropan-2-one;methyl acetate;propan-2-one
CID 161218455
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 162228848
butan-2-one;methane;methoxymethane;methyl acetate;N-methylmethanamine;methylsulfanylmethane;propane
CID 158852224
N,N-dimethylacetamide;N,N-dimethylmethanamine;ethane;methane;N-methylacetamide;methyl acetate;propane;bis(propan-2-one)
CID 159346586
butan-2-one;[3-(ethylcarbamoyloxy)-2-methoxypropyl] N-ethylcarbamate;methane
CID 157151127
methanesulfonic acid;methyl acetate
CID 172690689
carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
CID 88780943

Frequently Asked Questions

What is the IUPAC name of butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (CID 167596500) is butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is C.C.C.C.C.CC(C)=O.CC(N)=S.CCC(C)=O.CCNC(C)=O.CNC(C)=O.COC(C)=O.CS(C)(=O)=O.CS(C)=O.
What is the InChIKey of butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The InChIKey is JDGAMCWOHYQQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C4H8O.C3H7NO.C3H6O2.C3H6O.C2H5NS.C2H6O2S.C2H6OS.5CH4/c1-3-5-4(2)6;1-3-4(2)5;1-3(5)4-2;1-3(4)5-2;1-3(2)4;1-2(3)4;1-5(2,3)4;1-4(2)3;;;;;/h3H2,1-2H3,(H,5,6);3H2,1-2H3;1-2H3,(H,4,5);1-2H3;1-2H3;1H3,(H2,3,4);1-2H3;1-2H3;5*1H4.
What are the key properties of butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one has a molecular weight of 692.11 g/mol, XLogP of 4.78, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;ethanethioamide;N-ethylacetamide;methane;N-methylacetamide;methyl acetate;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 167596500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).