1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone

C18H20O2S — CID 43413802

IUPAC1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-13-8-9-18(14(2)12-13)21-11-10-20-17-7-5-4-6-16(17)15(3)19/h4-9,12H,10-11H2,1-3H3
InChIKeyFYCMQQUOGZJPDO-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone

1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone (PubChem CID 43413802) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
PubChem CID43413802
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(C)cc1C
InChIInChI=1S/C18H20O2S/c1-13-8-9-18(14(2)12-13)21-11-10-20-17-7-5-4-6-16(17)15(3)19/h4-9,12H,10-11H2,1-3H3
InChIKeyFYCMQQUOGZJPDO-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
1-[2-(2,4-dimethylphenoxy)phenyl]ethanone
CID 14797515
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
1-[2-(2-pyrimidin-4-ylsulfanylethoxy)phenyl]ethanone
CID 63696062
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
CID 66226580
1-[2-(4-methylpentoxy)phenyl]ethanone
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2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone (CID 43413802) is 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1ccc(C)cc1C.
What is the InChIKey of 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone?
The InChIKey is FYCMQQUOGZJPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13-8-9-18(14(2)12-13)21-11-10-20-17-7-5-4-6-16(17)15(3)19/h4-9,12H,10-11H2,1-3H3.
What are the key properties of 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone?
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone has a molecular weight of 300.42 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone is sourced from PubChem (CID 43413802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).