but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene

C60H86N2O2S3 — CID 161296420

IUPACbut-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene
SMILESC.C.CC=CC.CC=Cc1ccc(C)cc1.CC=Cc1ccc(C)s1.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c2c1OCCO2
InChIInChI=1S/C10H12.C8H11N.C8H10O2S.C8H10S.C8H10.C6H9N.C6H8S.C4H8.2CH4/c1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-3-4-8-6-5-7(2)9-8;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2;;/h3-8H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyVHAMKGDVCLHNGN-UHFFFAOYSA-N
MW963.56 g/mol
LogP19.45
Rot. Bonds3

About but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene

but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene (PubChem CID 161296420) has the molecular formula C60H86N2O2S3 and a molecular weight of 963.56 g/mol. Its IUPAC name is but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene.

Molecular Properties

Compound Namebut-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene
PubChem CID161296420
Molecular FormulaC60H86N2O2S3
Molecular Weight963.56 g/mol
Exact Mass962.59
IUPAC Namebut-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene
SMILESC.C.CC=CC.CC=Cc1ccc(C)cc1.CC=Cc1ccc(C)s1.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c2c1OCCO2
InChIInChI=1S/C10H12.C8H11N.C8H10O2S.C8H10S.C8H10.C6H9N.C6H8S.C4H8.2CH4/c1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-3-4-8-6-5-7(2)9-8;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2;;/h3-8H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2*1H4
InChIKeyVHAMKGDVCLHNGN-UHFFFAOYSA-N
XLogP19.45
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.56
LogP ≤ 519.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene with MolForge

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Related Compounds

2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 158414856
1-N-methyl-4-N-[4-(4-methylanilino)phenyl]benzene-1,4-diamine;2-methyl-5-[5-[5-(5-methyl-1H-pyrrol-2-yl)-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-1H-pyrrole;1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]ethenyl]benzene;phosphanylphosphane;vanadium
CID 157446933
2,5-dimethylthiophene;1-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methylbenzene;2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-5-methylthiophene;1,4-xylene
CID 160658929
N,4-dimethylaniline;methane
CID 159702289
2,5-bis[(E)-prop-1-enyl]thiophene;(E)-but-2-ene;(2E,4E)-hexa-2,4-diene;3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;2-methyl-5-[(E)-2-(5-methylthiophen-2-yl)ethenyl]thiophene;2-methyl-5-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene;2-methyl-5-[(E)-prop-1-enyl]furan;2-methyl-5-[(E)-prop-1-enyl]-1H-pyrrole;2-methyl-5-[(E)-prop-1-enyl]thiophene;2-methyl-5-[5-[(E)-prop-1-enyl]thiophen-2-yl]thiophene;(2E,4E,6E)-octa-2,4,6-triene;2-[(1E,3E)-penta-1,3-dienyl]-5-[(E)-prop-1-enyl]thiophene;2-[(E)-prop-1-enyl]-5-[5-[(E)-prop-1-enyl]thiophen-2-yl]thiophene
CID 159083040
2-methyl-5-[5-[5-[(E)-prop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 166512368
N,4-dimethylaniline;ethane
CID 90758225
methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
N,4-dimethylaniline;1,3-dimethyl-2-benzothiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;(Z)-2-[4-[(Z)-2-[2-(2-ethylhexoxy)-5-methoxy-4-methylphenyl]-1-isocyanoethenyl]-5-methoxy-2-(2-methylbutoxy)phenyl]but-2-enenitrile;2-[2-methoxy-4-methyl-5-(2-methylbutoxy)phenyl]-7,9,9-trimethylfluorene;2,3,4,5-tetramethylthiophene;1,4-xylene
CID 162215772
2-methyl-5-[4-[2-[4-[2-[4-(5-methylthiophen-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]thiophene
CID 76573319
5-[2-(5-methylthiophen-2-yl)ethenyl]thiophene-2-carbaldehyde
CID 85145052

Frequently Asked Questions

What is the IUPAC name of but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene?
The IUPAC name of but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene (CID 161296420) is but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene.
What is the SMILES notation for but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene?
The canonical SMILES for but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene is C.C.CC=CC.CC=Cc1ccc(C)cc1.CC=Cc1ccc(C)s1.CNc1ccc(C)cc1.Cc1ccc(C)[nH]1.Cc1ccc(C)cc1.Cc1ccc(C)s1.Cc1sc(C)c2c1OCCO2.
What is the InChIKey of but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene?
The InChIKey is VHAMKGDVCLHNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12.C8H11N.C8H10O2S.C8H10S.C8H10.C6H9N.C6H8S.C4H8.2CH4/c1-3-4-10-7-5-9(2)6-8-10;1-7-3-5-8(9-2)6-4-7;1-5-7-8(6(2)11-5)10-4-3-9-7;1-3-4-8-6-5-7(2)9-8;1-7-3-5-8(2)6-4-7;2*1-5-3-4-6(2)7-5;1-3-4-2;;/h3-8H,1-2H3;3-6,9H,1-2H3;3-4H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-4,7H,1-2H3;3-4H,1-2H3;3-4H,1-2H3;2*1H4.
What are the key properties of but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene?
but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene has a molecular weight of 963.56 g/mol, XLogP of 19.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;N,4-dimethylaniline;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2,5-dimethyl-1H-pyrrole;2,5-dimethylthiophene;methane;1-methyl-4-prop-1-enylbenzene;2-methyl-5-prop-1-enylthiophene;1,4-xylene is sourced from PubChem (CID 161296420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).