1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone

C17H18O2S — CID 58442390

IUPAC1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone
SMILESCOc1ccc(Sc2cc(C)c(C(C)=O)c(C)c2)cc1
InChIInChI=1S/C17H18O2S/c1-11-9-16(10-12(2)17(11)13(3)18)20-15-7-5-14(19-4)6-8-15/h5-10H,1-4H3
InChIKeyZGZXAZZGHURLBB-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.67
Rot. Bonds4

About 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone

1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone (PubChem CID 58442390) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone
PubChem CID58442390
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone
SMILESCOc1ccc(Sc2cc(C)c(C(C)=O)c(C)c2)cc1
InChIInChI=1S/C17H18O2S/c1-11-9-16(10-12(2)17(11)13(3)18)20-15-7-5-14(19-4)6-8-15/h5-10H,1-4H3
InChIKeyZGZXAZZGHURLBB-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone (CID 58442390) is 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone is COc1ccc(Sc2cc(C)c(C(C)=O)c(C)c2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone?
The InChIKey is ZGZXAZZGHURLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c1-11-9-16(10-12(2)17(11)13(3)18)20-15-7-5-14(19-4)6-8-15/h5-10H,1-4H3.
What are the key properties of 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone?
1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone has a molecular weight of 286.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)sulfanyl-2,6-dimethylphenyl]ethanone is sourced from PubChem (CID 58442390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).