butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene

C80H171NO16S4 — CID 157212383

IUPACbutan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene
SMILESCC.CC.CC.CC.CC.CC.CC(=O)CS(C)(=O)=O.CC(C)(C)C.CC(C)=O.CC(C)C.CCC.CCC(=O)CC.CCC(=O)OC.CCC(C)=O.CCS(C)(=O)=O.CN(C)C.COC.COC(C)=O.COS(C)(=O)=O.CSC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.C5H10O.C5H12.C4H8O3S.C4H8O2.C4H8O.C4H10.C3H9N.C3H8O2S.C3H6O2.C3H6O.C3H8.C2H6O3S.C2H6O.C2H6S.6C2H6/c3*1-7-5-3-2-4-6-7;1-3-5(6)4-2;1-5(2,3)4;1-4(5)3-8(2,6)7;1-3-4(5)6-2;1-3-4(2)5;2*1-4(2)3;1-3-6(2,4)5;1-3(4)5-2;1-3(2)4;1-3-2;1-5-6(2,3)4;2*1-3-2;6*1-2/h3*2-6H,1H3;3-4H2,1-2H3;1-4H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;4H,1-3H3;1-3H3;3H2,1-2H3;1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1-2H3;6*1-2H3
InChIKeyASAMCOBCMXDHBG-UHFFFAOYSA-N
MW1531.51 g/mol
LogP21.66
Rot. Bonds8

About butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene

butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene (PubChem CID 157212383) has the molecular formula C80H171NO16S4 and a molecular weight of 1531.51 g/mol. Its IUPAC name is butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene.

Molecular Properties

Compound Namebutan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene
PubChem CID157212383
Molecular FormulaC80H171NO16S4
Molecular Weight1531.51 g/mol
Exact Mass1530.15
IUPAC Namebutan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene
SMILESCC.CC.CC.CC.CC.CC.CC(=O)CS(C)(=O)=O.CC(C)(C)C.CC(C)=O.CC(C)C.CCC.CCC(=O)CC.CCC(=O)OC.CCC(C)=O.CCS(C)(=O)=O.CN(C)C.COC.COC(C)=O.COS(C)(=O)=O.CSC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/3C7H8.C5H10O.C5H12.C4H8O3S.C4H8O2.C4H8O.C4H10.C3H9N.C3H8O2S.C3H6O2.C3H6O.C3H8.C2H6O3S.C2H6O.C2H6S.6C2H6/c3*1-7-5-3-2-4-6-7;1-3-5(6)4-2;1-5(2,3)4;1-4(5)3-8(2,6)7;1-3-4(5)6-2;1-3-4(2)5;2*1-4(2)3;1-3-6(2,4)5;1-3(4)5-2;1-3(2)4;1-3-2;1-5-6(2,3)4;2*1-3-2;6*1-2/h3*2-6H,1H3;3-4H2,1-2H3;1-4H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;4H,1-3H3;1-3H3;3H2,1-2H3;1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1-2H3;6*1-2H3
InChIKeyASAMCOBCMXDHBG-UHFFFAOYSA-N
XLogP21.66
TPSA245.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001531.51
LogP ≤ 521.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene with MolForge

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Related Compounds

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CID 174856082
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
butan-2-one;methanol;toluene
CID 23136147
acetaldehyde;acetic acid;tris(2,2-dimethylpropane);ethane;methanol;methoxymethane;tris(2-methylpropane);methylselanylbenzene;methylsulfanylmethane;propane;tris(prop-1-ene);tris(prop-1-yne);toluene
CID 158068133
N,N-dimethylmethanamine;2,2-dimethylpropane;heptane-3,5-dione;isocyanatoethane;2-isocyanatopropane;methoxymethane;methyl acetate;methyl 2-isocyanatopropanoate;N-methyl-N-(methylcarbamoyl)propanamide;2-methylpropane;methyl propanoate;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;pentan-3-one;propane;1,3,5-trimethyl-1,3,5-triazinane-2,4,6-trione
CID 159869062
benzene;ethane;methanesulfonic acid;methyl acetate
CID 161432944
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CID 91405943
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CID 174392597
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CID 162228848

Frequently Asked Questions

What is the IUPAC name of butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene?
The IUPAC name of butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene (CID 157212383) is butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene.
What is the SMILES notation for butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene?
The canonical SMILES for butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene is CC.CC.CC.CC.CC.CC.CC(=O)CS(C)(=O)=O.CC(C)(C)C.CC(C)=O.CC(C)C.CCC.CCC(=O)CC.CCC(=O)OC.CCC(C)=O.CCS(C)(=O)=O.CN(C)C.COC.COC(C)=O.COS(C)(=O)=O.CSC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene?
The InChIKey is ASAMCOBCMXDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.C5H10O.C5H12.C4H8O3S.C4H8O2.C4H8O.C4H10.C3H9N.C3H8O2S.C3H6O2.C3H6O.C3H8.C2H6O3S.C2H6O.C2H6S.6C2H6/c3*1-7-5-3-2-4-6-7;1-3-5(6)4-2;1-5(2,3)4;1-4(5)3-8(2,6)7;1-3-4(5)6-2;1-3-4(2)5;2*1-4(2)3;1-3-6(2,4)5;1-3(4)5-2;1-3(2)4;1-3-2;1-5-6(2,3)4;2*1-3-2;6*1-2/h3*2-6H,1H3;3-4H2,1-2H3;1-4H3;3H2,1-2H3;3H2,1-2H3;3H2,1-2H3;4H,1-3H3;1-3H3;3H2,1-2H3;1-2H3;1-2H3;3H2,1-2H3;1-2H3;2*1-2H3;6*1-2H3.
What are the key properties of butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene?
butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene has a molecular weight of 1531.51 g/mol, XLogP of 21.66, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;N,N-dimethylmethanamine;2,2-dimethylpropane;ethane;methoxymethane;methyl acetate;methyl methanesulfonate;2-methylpropane;methyl propanoate;methylsulfanylmethane;1-methylsulfonylethane;1-methylsulfonylpropan-2-one;pentan-3-one;propane;propan-2-one;toluene is sourced from PubChem (CID 157212383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).