ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate

C13H16ClNO3S — CID 89159438

IUPACethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-4-18-12(16)8-9-5-6-11(10(14)7-9)19-13(17)15(2)3/h5-7H,4,8H2,1-3H3
InChIKeyUXGNWVBOAIGSOW-UHFFFAOYSA-N
MW301.80 g/mol
LogP3.22
Rot. Bonds4

About ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate

ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate (PubChem CID 89159438) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
PubChem CID89159438
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Nameethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(SC(=O)N(C)C)c(Cl)c1
InChIInChI=1S/C13H16ClNO3S/c1-4-18-12(16)8-9-5-6-11(10(14)7-9)19-13(17)15(2)3/h5-7H,4,8H2,1-3H3
InChIKeyUXGNWVBOAIGSOW-UHFFFAOYSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-acetyl-3-chlorophenyl)acetate
CID 121231968
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
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ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
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ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
CID 58870372
CID 58870372
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
CID 105426834
ethyl 2-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010524
methyl 2-(3-chloro-4-propan-2-ylsulfanylphenyl)acetate
CID 105426799
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate (CID 89159438) is ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate is CCOC(=O)Cc1ccc(SC(=O)N(C)C)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate?
The InChIKey is UXGNWVBOAIGSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-4-18-12(16)8-9-5-6-11(10(14)7-9)19-13(17)15(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate?
ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate has a molecular weight of 301.80 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(dimethylcarbamoylsulfanyl)phenyl]acetate is sourced from PubChem (CID 89159438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).