benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

C224H354N14O19S3 — CID 158855661

IUPACbenzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C)C.CC(C)=O.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COc1ccc(-c2ccc(OC)cc2)cc1.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C14H14O2.26C6H6.C5H12.C3H6O.C2H6O2S.C2H6OS.13C2H6O.C2H6S.14CH5N/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;26*1-2-4-6-5-3-1;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;14*1-3-2;14*1-2/h3-10H,1-2H3;26*1-6H;1-4H3;1-2H3;1-2H3;1-2H3;14*1-2H3;14*2H2,1H3
InChIKeyJAABKXMEJKZNBC-UHFFFAOYSA-N
MW3643.58 g/mol
LogP47.97
Rot. Bonds3

About benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one

benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (PubChem CID 158855661) has the molecular formula C224H354N14O19S3 and a molecular weight of 3643.58 g/mol. Its IUPAC name is benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.

Molecular Properties

Compound Namebenzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
PubChem CID158855661
Molecular FormulaC224H354N14O19S3
Molecular Weight3643.58 g/mol
Exact Mass3640.63
IUPAC Namebenzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one
SMILESCC(C)(C)C.CC(C)=O.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COc1ccc(-c2ccc(OC)cc2)cc1.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C14H14O2.26C6H6.C5H12.C3H6O.C2H6O2S.C2H6OS.13C2H6O.C2H6S.14CH5N/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;26*1-2-4-6-5-3-1;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;14*1-3-2;14*1-2/h3-10H,1-2H3;26*1-6H;1-4H3;1-2H3;1-2H3;1-2H3;14*1-2H3;14*2H2,1H3
InChIKeyJAABKXMEJKZNBC-UHFFFAOYSA-N
XLogP47.97
TPSA571.01 Ų
H-Bond Donors14
H-Bond Acceptors34
Rotatable Bonds3
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003643.58
LogP ≤ 547.97
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1034

Analyze benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one with MolForge

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Related Compounds

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
2,2-dimethylpropane;methane;1-methoxy-4-[(4-methoxyphenyl)methyl]benzene;1-methoxy-4-(4-methoxyphenyl)sulfonylbenzene;methylsulfonylmethane;propan-2-one
CID 159572893
anisole;ethane;propan-2-one
CID 164986667
anthracene;bicyclo[2.2.1]heptane;9bH-phenalene;2,2-dimethylpropane;ethane;1,1,1,3,3,3-hexafluoro-2,2-dimethylpropane;methane;methoxymethane;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;2-methylpropane;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;naphthalene;propane;propan-2-one;1,3,5-trimethylbenzene
CID 162268822
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
2-[3-(4-methoxyphenyl)phenyl]-2-methylpropanoic acid
CID 39232920
(4-methoxyphenyl)-diphenylsulfanium;trifluoromethyl benzenesulfonate
CID 158808979
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetic acid
CID 22575053

Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The IUPAC name of benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one (CID 158855661) is benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one.
What is the SMILES notation for benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The canonical SMILES for benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is CC(C)(C)C.CC(C)=O.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.CN.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COC.COc1ccc(-c2ccc(OC)cc2)cc1.CS(C)(=O)=O.CS(C)=O.CSC.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
The InChIKey is JAABKXMEJKZNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.26C6H6.C5H12.C3H6O.C2H6O2S.C2H6OS.13C2H6O.C2H6S.14CH5N/c1-15-13-7-3-11(4-8-13)12-5-9-14(16-2)10-6-12;26*1-2-4-6-5-3-1;1-5(2,3)4;1-3(2)4;1-5(2,3)4;1-4(2)3;14*1-3-2;14*1-2/h3-10H,1-2H3;26*1-6H;1-4H3;1-2H3;1-2H3;1-2H3;14*1-2H3;14*2H2,1H3.
What are the key properties of benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one?
benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one has a molecular weight of 3643.58 g/mol, XLogP of 47.97, 3 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylpropane;methanamine;methoxymethane;1-methoxy-4-(4-methoxyphenyl)benzene;methylsulfanylmethane;methylsulfinylmethane;methylsulfonylmethane;propan-2-one is sourced from PubChem (CID 158855661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).