1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone

C13H10Cl2O2S2 — CID 60652315

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone
SMILESCSc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C13H10Cl2O2S2/c1-18-9-4-2-8(3-5-9)17-7-11(16)10-6-12(14)19-13(10)15/h2-6H,7H2,1H3
InChIKeyYOVHDYSYXOPDIC-UHFFFAOYSA-N
MW333.26 g/mol
LogP5.04
Rot. Bonds5

About 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone

1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone (PubChem CID 60652315) has the molecular formula C13H10Cl2O2S2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone
PubChem CID60652315
Molecular FormulaC13H10Cl2O2S2
Molecular Weight333.26 g/mol
Exact Mass331.95
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone
SMILESCSc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1
InChIInChI=1S/C13H10Cl2O2S2/c1-18-9-4-2-8(3-5-9)17-7-11(16)10-6-12(14)19-13(10)15/h2-6H,7H2,1H3
InChIKeyYOVHDYSYXOPDIC-UHFFFAOYSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dichlorothiophen-3-yl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 60652429
2-(4-butylphenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 115492871
1-(2,5-dichlorothiophen-3-yl)-2-[4-(2-methoxyethyl)phenoxy]ethanone
CID 43220131
1-(2,5-dimethylphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624137
1-(2-ethoxyphenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 63649372
2-(3-bromo-5-fluorophenoxy)-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 81331985
1-(2,5-dichlorothiophen-3-yl)-2-(3-methylsulfonylphenoxy)ethanone
CID 43612904
1-(2,5-dichlorothiophen-3-yl)-2-(2-ethylphenoxy)ethanone
CID 43220079
1-(4-fluorophenyl)-2-(4-methylsulfanylphenoxy)ethanone
CID 60624163
2-(2-chloro-4-methoxyphenoxy)-1-(4-methylsulfanylphenyl)ethanone
CID 11370711
1-(2,5-dichlorothiophen-3-yl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanone
CID 104563843
2,5-dichloro-N'-(4-ethoxybenzoyl)thiophene-3-carbohydrazide
CID 26767393

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone (CID 60652315) is 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone is CSc1ccc(OCC(=O)c2cc(Cl)sc2Cl)cc1.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone?
The InChIKey is YOVHDYSYXOPDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O2S2/c1-18-9-4-2-8(3-5-9)17-7-11(16)10-6-12(14)19-13(10)15/h2-6H,7H2,1H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone?
1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone has a molecular weight of 333.26 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-(4-methylsulfanylphenoxy)ethanone is sourced from PubChem (CID 60652315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).