1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene

C105H111NO3S2 — CID 158799921

IUPAC1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene
SMILESC=Cc1ccc(C)cc1.COc1ccc2ccccc2c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1C.Cc1cccc2ccccc12.Cc1cn(C)c2ccccc12.Cc1csc2ccccc12
InChIInChI=1S/C12H12O.2C12H12.2C11H10.C11H16.C10H11N.C9H8S.C9H10.C8H10O2S/c1-9-11-6-4-3-5-10(11)7-8-12(9)13-2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-7-11(2)10-6-4-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10/h3-8H,1-2H3;2*3-8H,1-2H3;2*2-8H,1H3;5-8H,1-4H3;3-7H,1-2H3;2-6H,1H3;3-7H,1H2,2H3;3-6H,1-2H3
InChIKeyITIUACYSKJCLDQ-UHFFFAOYSA-N
MW1499.18 g/mol
LogP29.39
Rot. Bonds3

About 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene

1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene (PubChem CID 158799921) has the molecular formula C105H111NO3S2 and a molecular weight of 1499.18 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene
PubChem CID158799921
Molecular FormulaC105H111NO3S2
Molecular Weight1499.18 g/mol
Exact Mass1497.80
IUPAC Name1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene
SMILESC=Cc1ccc(C)cc1.COc1ccc2ccccc2c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1C.Cc1cccc2ccccc12.Cc1cn(C)c2ccccc12.Cc1csc2ccccc12
InChIInChI=1S/C12H12O.2C12H12.2C11H10.C11H16.C10H11N.C9H8S.C9H10.C8H10O2S/c1-9-11-6-4-3-5-10(11)7-8-12(9)13-2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-7-11(2)10-6-4-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10/h3-8H,1-2H3;2*3-8H,1-2H3;2*2-8H,1H3;5-8H,1-4H3;3-7H,1-2H3;2-6H,1H3;3-7H,1H2,2H3;3-6H,1-2H3
InChIKeyITIUACYSKJCLDQ-UHFFFAOYSA-N
XLogP29.39
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001499.18
LogP ≤ 529.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene with MolForge

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Related Compounds

1-Benzyl-3-(6-methoxy-1,3-dihydrobenzo[f][2]benzothiol-4-yl)indole
CID 135034065
(e)-3,6-Bis(4-methoxyphenyl)-9-(2-(5-phenylthiophen-2-yl)vinyl)-9h-carbazole
CID 168432040
2-[1-(Benzenesulfonyl)-5-methoxyindol-3-yl]-4-naphthalen-2-yl-1,3-thiazole
CID 155805806
5-[2,5-Dimethoxy-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole
CID 23539089
3-Methyl-1-[(4-methylsulfonylphenyl)methyl]-6-[5-phenylmethoxy-2-(pyridin-4-ylmethyl)-1,3-dihydroinden-2-yl]indole
CID 56977583
1-{5-Methoxy-1-[(5-methyl-1-benzothien-2-yl)sulfonyl]-1H-indol-4-yl}-N,N-dimethylmethanamine
CID 59513519
5-[5-Methoxy-2-methyl-4-(4-methylsulfanylphenyl)phenyl]-1-(4-methylphenyl)sulfonylindole
CID 60100389
22-(4-Methoxyphenyl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 117683990
9-[(3Z,5E)-7-methylidene-9-(2-pyridin-2-ylphenyl)-2H-1-benzoxonin-5-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 117860435
12-(4-Methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene
CID 117878418
12-(4-Methoxyphenyl)-7-phenyl-22-thia-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878428
12-(4-Methoxyphenyl)-5-phenyl-22-thia-5-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene
CID 117878466

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene (CID 158799921) is 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene is C=Cc1ccc(C)cc1.COc1ccc2ccccc2c1C.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C)c2ccccc12.Cc1ccc(S(C)(=O)=O)cc1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1C.Cc1cccc2ccccc12.Cc1cn(C)c2ccccc12.Cc1csc2ccccc12.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene?
The InChIKey is ITIUACYSKJCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O.2C12H12.2C11H10.C11H16.C10H11N.C9H8S.C9H10.C8H10O2S/c1-9-11-6-4-3-5-10(11)7-8-12(9)13-2;1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-9-7-8-10(2)12-6-4-3-5-11(9)12;1-9-5-4-7-10-6-2-3-8-11(9)10;1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-7-11(2)10-6-4-3-5-9(8)10;1-7-6-10-9-5-3-2-4-8(7)9;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(6-4-7)11(2,9)10/h3-8H,1-2H3;2*3-8H,1-2H3;2*2-8H,1H3;5-8H,1-4H3;3-7H,1-2H3;2-6H,1H3;3-7H,1H2,2H3;3-6H,1-2H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene?
1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene has a molecular weight of 1499.18 g/mol, XLogP of 29.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;1,3-dimethylindole;1,2-dimethylnaphthalene;1,4-dimethylnaphthalene;1-ethenyl-4-methylbenzene;2-methoxy-1-methylnaphthalene;3-methyl-1-benzothiophene;1-methyl-4-methylsulfonylbenzene;1-methylnaphthalene;2-methylnaphthalene is sourced from PubChem (CID 158799921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).