1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen

C39H44O4S2 — CID 161053566

IUPAC1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
SMILESCC(=O)c1ccc(C)cc1.COc1ccc(C)cc1.CSc1ccc(-c2ccc(C)cc2)cc1.CSc1ccc(C)cc1.O=O
InChIInChI=1S/C14H14S.C9H10O.C8H10O.C8H10S.O2/c1-11-3-5-12(6-4-11)13-7-9-14(15-2)10-8-13;1-7-3-5-9(6-4-7)8(2)10;2*1-7-3-5-8(9-2)6-4-7;1-2/h3-10H,1-2H3;3-6H,1-2H3;2*3-6H,1-2H3;
InChIKeyUCLJYHXBCAPHEO-UHFFFAOYSA-N
MW640.91 g/mol
LogP11.37
Rot. Bonds5

About 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen

1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen (PubChem CID 161053566) has the molecular formula C39H44O4S2 and a molecular weight of 640.91 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen.

Molecular Properties

Compound Name1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
PubChem CID161053566
Molecular FormulaC39H44O4S2
Molecular Weight640.91 g/mol
Exact Mass640.27
IUPAC Name1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
SMILESCC(=O)c1ccc(C)cc1.COc1ccc(C)cc1.CSc1ccc(-c2ccc(C)cc2)cc1.CSc1ccc(C)cc1.O=O
InChIInChI=1S/C14H14S.C9H10O.C8H10O.C8H10S.O2/c1-11-3-5-12(6-4-11)13-7-9-14(15-2)10-8-13;1-7-3-5-9(6-4-7)8(2)10;2*1-7-3-5-8(9-2)6-4-7;1-2/h3-10H,1-2H3;3-6H,1-2H3;2*3-6H,1-2H3;
InChIKeyUCLJYHXBCAPHEO-UHFFFAOYSA-N
XLogP11.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.91
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[4-(4-methoxybenzoyl)phenoxy]benzoyl]phenyl]-(4-methylphenyl)methanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenyl]phenyl]ethanone
CID 158374432
[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-(4-methylphenyl)phenoxy]phenyl]methanone;1-[4-[4-[4-[4-(4-methylphenoxy)benzoyl]phenoxy]benzoyl]phenyl]ethanone;1-[4-[4-[4-[4-(4-methylphenoxy)phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenoxy)phenyl]phenoxy]benzoyl]phenoxy]phenyl]ethanone;1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]benzoyl]phenoxy]phenyl]ethanone
CID 158259629
1-[4-[4-[4-[4-[4-(4-methylphenyl)phenoxy]phenoxy]phenyl]phenoxy]phenyl]ethanone
CID 126710300
(4-methoxyphenyl)-(4-methylphenyl)methanone;1-[4-[4-(4-methylphenoxy)benzoyl]phenyl]ethanone
CID 145054271
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
1-(3-acetylphenyl)ethanone;1-methoxy-4-(4-methoxyphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 161177780
1-[4-(6-methoxynaphthalen-2-yl)phenyl]ethanone;1-(4-methoxyphenyl)ethanone
CID 91415101
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
1-(4-acetylphenyl)ethanone;1,2-dimethoxy-4-phenylbenzene;1-methoxy-4-(4-methoxyphenyl)benzene;1-methoxy-4-(4-methylphenyl)benzene;1-(4-methoxyphenyl)ethanone
CID 158634652
2,2-dimethyl-1-(4-methylsulfanylphenyl)propan-1-one;1-(4-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 159934991
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
S-(4-methylphenyl)sulfanyl 4-methoxybenzenecarbothioate
CID 15469183

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen?
The IUPAC name of 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen (CID 161053566) is 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen.
What is the SMILES notation for 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen?
The canonical SMILES for 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen is CC(=O)c1ccc(C)cc1.COc1ccc(C)cc1.CSc1ccc(-c2ccc(C)cc2)cc1.CSc1ccc(C)cc1.O=O.
What is the InChIKey of 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen?
The InChIKey is UCLJYHXBCAPHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.C9H10O.C8H10O.C8H10S.O2/c1-11-3-5-12(6-4-11)13-7-9-14(15-2)10-8-13;1-7-3-5-9(6-4-7)8(2)10;2*1-7-3-5-8(9-2)6-4-7;1-2/h3-10H,1-2H3;3-6H,1-2H3;2*3-6H,1-2H3;.
What are the key properties of 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen?
1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen has a molecular weight of 640.91 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen is sourced from PubChem (CID 161053566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).