1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene

C133H173N5O11S6 — CID 160815049

IUPAC1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene
SMILESCc1cc(C(=O)O)cs1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1ccc(C(=O)O)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)s1.Cc1ccc(O)cc1.Cc1ccc(O)cc1O.Cc1csc(C(C)(C)C)c1.Cc1csc(C)c1
InChIInChI=1S/C11H16.2C10H15N.2C9H14S.C9H12.C8H8O2.C8H10.C7H7NO2.2C7H9N.C7H8O2.C7H8O.2C6H6O2S.2C6H8S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-7-3-5-8(2)6-4-7;1-5-2-3-6(4-8-5)7(9)10;2*1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-4-2-5(3-9-4)6(7)8;1-4-2-3-5(9-4)6(7)8;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-8H,1-4H3;2*5-7H,1-4H3;2*5-6H,1-4H3;4-6H,1-3H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;2-4H,1H3,(H,9,10);2*3-5H,1-2H3;2-4,8-9H,1H3;2-5,8H,1H3;2*2-3H,1H3,(H,7,8);2*3-4H,1-2H3
InChIKeySEUGKWCOTJNXRG-UHFFFAOYSA-N
MW2210.27 g/mol
LogP37.82
Rot. Bonds4

About 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene

1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene (PubChem CID 160815049) has the molecular formula C133H173N5O11S6 and a molecular weight of 2210.27 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene
PubChem CID160815049
Molecular FormulaC133H173N5O11S6
Molecular Weight2210.27 g/mol
Exact Mass2208.15
IUPAC Name1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene
SMILESCc1cc(C(=O)O)cs1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1ccc(C(=O)O)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)s1.Cc1ccc(O)cc1.Cc1ccc(O)cc1O.Cc1csc(C(C)(C)C)c1.Cc1csc(C)c1
InChIInChI=1S/C11H16.2C10H15N.2C9H14S.C9H12.C8H8O2.C8H10.C7H7NO2.2C7H9N.C7H8O2.C7H8O.2C6H6O2S.2C6H8S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-7-3-5-8(2)6-4-7;1-5-2-3-6(4-8-5)7(9)10;2*1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-4-2-5(3-9-4)6(7)8;1-4-2-3-5(9-4)6(7)8;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-8H,1-4H3;2*5-7H,1-4H3;2*5-6H,1-4H3;4-6H,1-3H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;2-4H,1H3,(H,9,10);2*3-5H,1-2H3;2-4,8-9H,1H3;2-5,8H,1H3;2*2-3H,1H3,(H,7,8);2*3-4H,1-2H3
InChIKeySEUGKWCOTJNXRG-UHFFFAOYSA-N
XLogP37.82
TPSA274.34 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002210.27
LogP ≤ 537.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene?
The IUPAC name of 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene (CID 160815049) is 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene is Cc1cc(C(=O)O)cs1.Cc1ccc(C(=O)O)cc1.Cc1ccc(C(=O)O)cn1.Cc1ccc(C(=O)O)s1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)nc1.Cc1ccc(C(C)(C)C)s1.Cc1ccc(C)c(C)c1.Cc1ccc(C)cc1.Cc1ccc(C)nc1.Cc1ccc(C)nc1.Cc1ccc(C)s1.Cc1ccc(O)cc1.Cc1ccc(O)cc1O.Cc1csc(C(C)(C)C)c1.Cc1csc(C)c1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene?
The InChIKey is SEUGKWCOTJNXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.2C10H15N.2C9H14S.C9H12.C8H8O2.C8H10.C7H7NO2.2C7H9N.C7H8O2.C7H8O.2C6H6O2S.2C6H8S/c1-9-5-7-10(8-6-9)11(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-7-5-8(10-6-7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;1-7-4-5-8(2)9(3)6-7;1-6-2-4-7(5-3-6)8(9)10;1-7-3-5-8(2)6-4-7;1-5-2-3-6(4-8-5)7(9)10;2*1-6-3-4-7(2)8-5-6;1-5-2-3-6(8)4-7(5)9;1-6-2-4-7(8)5-3-6;1-4-2-5(3-9-4)6(7)8;1-4-2-3-5(9-4)6(7)8;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-8H,1-4H3;2*5-7H,1-4H3;2*5-6H,1-4H3;4-6H,1-3H3;2-5H,1H3,(H,9,10);3-6H,1-2H3;2-4H,1H3,(H,9,10);2*3-5H,1-2H3;2-4,8-9H,1H3;2-5,8H,1H3;2*2-3H,1H3,(H,7,8);2*3-4H,1-2H3.
What are the key properties of 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene?
1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene has a molecular weight of 2210.27 g/mol, XLogP of 37.82, 4 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-methylthiophene;2-tert-butyl-5-methylthiophene;bis(2,5-dimethylpyridine);2,4-dimethylthiophene;2,5-dimethylthiophene;4-methylbenzene-1,3-diol;4-methylbenzoic acid;4-methylphenol;6-methylpyridine-3-carboxylic acid;5-methylthiophene-2-carboxylic acid;5-methylthiophene-3-carboxylic acid;1,2,4-trimethylbenzene;1,4-xylene is sourced from PubChem (CID 160815049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).