1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene

C55H65BrClN3OS — CID 159535432

IUPAC1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene
SMILESCCc1ccc(CO)cc1.CCc1ccccc1.CCc1cccs1.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccccc1.Cc1ccccn1.Cc1ncccn1
InChIInChI=1S/C9H12O.C8H10.C7H7Br.C7H7Cl.C7H8.C6H7N.C6H8S.C5H6N2/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-2-6-4-3-5-7-6;1-5-6-3-2-4-7-5/h3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;2*2-5H,1H3;2-6H,1H3;2-5H,1H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyMDNHHPFVHIVMAZ-UHFFFAOYSA-N
MW931.57 g/mol
LogP15.88
Rot. Bonds4

About 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene

1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene (PubChem CID 159535432) has the molecular formula C55H65BrClN3OS and a molecular weight of 931.57 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene
PubChem CID159535432
Molecular FormulaC55H65BrClN3OS
Molecular Weight931.57 g/mol
Exact Mass929.37
IUPAC Name1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene
SMILESCCc1ccc(CO)cc1.CCc1ccccc1.CCc1cccs1.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccccc1.Cc1ccccn1.Cc1ncccn1
InChIInChI=1S/C9H12O.C8H10.C7H7Br.C7H7Cl.C7H8.C6H7N.C6H8S.C5H6N2/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-2-6-4-3-5-7-6;1-5-6-3-2-4-7-5/h3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;2*2-5H,1H3;2-6H,1H3;2-5H,1H3;3-5H,2H2,1H3;2-4H,1H3
InChIKeyMDNHHPFVHIVMAZ-UHFFFAOYSA-N
XLogP15.88
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.57
LogP ≤ 515.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene?
The IUPAC name of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene (CID 159535432) is 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene.
What is the SMILES notation for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene?
The canonical SMILES for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene is CCc1ccc(CO)cc1.CCc1ccccc1.CCc1cccs1.Cc1ccc(Br)cc1.Cc1ccc(Cl)cc1.Cc1ccccc1.Cc1ccccn1.Cc1ncccn1.
What is the InChIKey of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene?
The InChIKey is MDNHHPFVHIVMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C8H10.C7H7Br.C7H7Cl.C7H8.C6H7N.C6H8S.C5H6N2/c1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;2*1-6-2-4-7(8)5-3-6;1-7-5-3-2-4-6-7;1-6-4-2-3-5-7-6;1-2-6-4-3-5-7-6;1-5-6-3-2-4-7-5/h3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;2*2-5H,1H3;2-6H,1H3;2-5H,1H3;3-5H,2H2,1H3;2-4H,1H3.
What are the key properties of 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene?
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene has a molecular weight of 931.57 g/mol, XLogP of 15.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethylbenzene;(4-ethylphenyl)methanol;2-ethylthiophene;2-methylpyridine;2-methylpyrimidine;toluene is sourced from PubChem (CID 159535432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).