2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene

C74H102N4O4S3 — CID 157272202

IUPAC2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESC.C.C.C.C.C.C.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.C14H14O2S.2C6H8N2.2C6H8S.7CH4/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;;;;;;;/h5-20H,1-4H3;3-10H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;7*1H4
InChIKeyAYRBAEDZKBYUBV-UHFFFAOYSA-N
MW1207.85 g/mol
LogP22.72
Rot. Bonds8

About 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene

2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene (PubChem CID 157272202) has the molecular formula C74H102N4O4S3 and a molecular weight of 1207.85 g/mol. Its IUPAC name is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene.

Molecular Properties

Compound Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
PubChem CID157272202
Molecular FormulaC74H102N4O4S3
Molecular Weight1207.85 g/mol
Exact Mass1206.71
IUPAC Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
SMILESC.C.C.C.C.C.C.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.C14H14O2S.2C6H8N2.2C6H8S.7CH4/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;;;;;;;/h5-20H,1-4H3;3-10H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;7*1H4
InChIKeyAYRBAEDZKBYUBV-UHFFFAOYSA-N
XLogP22.72
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.85
LogP ≤ 522.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene (CID 157272202) is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene.
What is the SMILES notation for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The canonical SMILES for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene is C.C.C.C.C.C.C.Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1.
What is the InChIKey of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
The InChIKey is AYRBAEDZKBYUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2.C14H14O2S.2C6H8N2.2C6H8S.7CH4/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-11-3-7-13(8-4-11)17(15,16)14-9-5-12(2)6-10-14;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5;;;;;;;/h5-20H,1-4H3;3-10H,1-2H3;2*3-4H,1-2H3;2*3-4H,1-2H3;7*1H4.
What are the key properties of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene?
2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene has a molecular weight of 1207.85 g/mol, XLogP of 22.72, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;methane;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene is sourced from PubChem (CID 157272202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).