2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide

C12H13Cl2NO2S — CID 121001462

IUPAC2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide
SMILESCCCC(=O)c1ccc(OCC(N)=S)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO2S/c1-2-3-8(16)7-4-5-9(12(14)11(7)13)17-6-10(15)18/h4-5H,2-3,6H2,1H3,(H2,15,18)
InChIKeyUETWVAHQLAGBMC-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide

2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide (PubChem CID 121001462) has the molecular formula C12H13Cl2NO2S and a molecular weight of 306.21 g/mol. Its IUPAC name is 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide.

Molecular Properties

Compound Name2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide
PubChem CID121001462
Molecular FormulaC12H13Cl2NO2S
Molecular Weight306.21 g/mol
Exact Mass305.00
IUPAC Name2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide
SMILESCCCC(=O)c1ccc(OCC(N)=S)c(Cl)c1Cl
InChIInChI=1S/C12H13Cl2NO2S/c1-2-3-8(16)7-4-5-9(12(14)11(7)13)17-6-10(15)18/h4-5H,2-3,6H2,1H3,(H2,15,18)
InChIKeyUETWVAHQLAGBMC-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2,3-dichloro-4-(2,2,3,3,4,4,4-heptadeuteriobutanoyl)phenoxy]acetate
CID 169438211
1-(2,3-dichlorophenyl)butan-1-one
CID 54508940
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
CID 82051215
2-[2,3-dichloro-4-(5-ethoxy-4-ethoxycarbonyl-2-ethyl-5-oxopentanoyl)phenoxy]acetic acid
CID 10766508
2-[2,3-dichloro-4-(3-methylbut-2-enoyl)phenoxy]acetic acid
CID 70453603
1-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-3,3-dimethylbutan-2-one
CID 58554656
1-[2,3-dichloro-4-(3-methyl-2-oxobutoxy)phenyl]-2-methylidenebutan-1-one
CID 130432604
1-(2-but-2-enoxy-4-chlorophenyl)butan-1-one
CID 123190592
[(2R)-1-[(2S)-1-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944951
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2R)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoate
CID 140944980
2,3-dichloro-4-ethylbenzamide
CID 67592769
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide?
The IUPAC name of 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide (CID 121001462) is 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide.
What is the SMILES notation for 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide?
The canonical SMILES for 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide is CCCC(=O)c1ccc(OCC(N)=S)c(Cl)c1Cl.
What is the InChIKey of 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide?
The InChIKey is UETWVAHQLAGBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2S/c1-2-3-8(16)7-4-5-9(12(14)11(7)13)17-6-10(15)18/h4-5H,2-3,6H2,1H3,(H2,15,18).
What are the key properties of 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide?
2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide has a molecular weight of 306.21 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoyl-2,3-dichlorophenoxy)ethanethioamide is sourced from PubChem (CID 121001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).