1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene

C36H39F3O3S — CID 158425402

IUPAC1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene
SMILESCOc1ccc(C)cc1.COc1cccc2cc(C)ccc12.CSc1ccc(C)cc1.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12O.C8H7F3O.C8H10O.C8H10S/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-6-2-4-7(5-3-6)12-8(9,10)11;2*1-7-3-5-8(9-2)6-4-7/h3-8H,1-2H3;2-5H,1H3;2*3-6H,1-2H3
InChIKeyHAZJNKBEKDGJCQ-UHFFFAOYSA-N
MW608.77 g/mol
LogP10.77
Rot. Bonds4

About 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene

1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene (PubChem CID 158425402) has the molecular formula C36H39F3O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene
PubChem CID158425402
Molecular FormulaC36H39F3O3S
Molecular Weight608.77 g/mol
Exact Mass608.26
IUPAC Name1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene
SMILESCOc1ccc(C)cc1.COc1cccc2cc(C)ccc12.CSc1ccc(C)cc1.Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H12O.C8H7F3O.C8H10O.C8H10S/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-6-2-4-7(5-3-6)12-8(9,10)11;2*1-7-3-5-8(9-2)6-4-7/h3-8H,1-2H3;2-5H,1H3;2*3-6H,1-2H3
InChIKeyHAZJNKBEKDGJCQ-UHFFFAOYSA-N
XLogP10.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene (CID 158425402) is 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene is COc1ccc(C)cc1.COc1cccc2cc(C)ccc12.CSc1ccc(C)cc1.Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is HAZJNKBEKDGJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O.C8H7F3O.C8H10O.C8H10S/c1-9-6-7-11-10(8-9)4-3-5-12(11)13-2;1-6-2-4-7(5-3-6)12-8(9,10)11;2*1-7-3-5-8(9-2)6-4-7/h3-8H,1-2H3;2-5H,1H3;2*3-6H,1-2H3.
What are the key properties of 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene?
1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 608.77 g/mol, XLogP of 10.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;1-methoxy-6-methylnaphthalene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158425402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).