ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate

C11H14ClNO3S — CID 88688293

IUPACethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate
SMILESCCOC(=O)Cc1cc(SC)c(C(=O)Cl)n1C
InChIInChI=1S/C11H14ClNO3S/c1-4-16-9(14)6-7-5-8(17-3)10(11(12)15)13(7)2/h5H,4,6H2,1-3H3
InChIKeyQKZRPOPRFPRJIO-UHFFFAOYSA-N
MW275.76 g/mol
LogP2.23
Rot. Bonds5

About ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate

ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate (PubChem CID 88688293) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate
PubChem CID88688293
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Nameethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate
SMILESCCOC(=O)Cc1cc(SC)c(C(=O)Cl)n1C
InChIInChI=1S/C11H14ClNO3S/c1-4-16-9(14)6-7-5-8(17-3)10(11(12)15)13(7)2/h5H,4,6H2,1-3H3
InChIKeyQKZRPOPRFPRJIO-UHFFFAOYSA-N
XLogP2.23
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-acetyl-1,4-dimethylpyrrol-2-yl)acetate
CID 14713761
ethyl 2-[1,4-dimethyl-5-(1-methylpyrrol-2-yl)pyrrol-2-yl]acetate
CID 70586914
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 86662985
ethyl 2-(2-methoxy-4-methylsulfanylphenyl)acetate
CID 91881373
ethyl 2-[6-(difluoromethyl)-2,5-difluoro-3-pyridinyl]acetate
CID 134661756
ethyl 2-(5-chloro-2-fluoro-3-methylphenyl)acetate
CID 171028434
ethyl 2-(5-chloro-2-fluoro-4-methylphenyl)acetate
CID 134614344
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2-(3,5-dichloro-2-fluorophenyl)acetate
CID 121228349
ethyl 2-[4,5-dichloro-2-(chloromethyl)phenyl]acetate
CID 171005942
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate (CID 88688293) is ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate is CCOC(=O)Cc1cc(SC)c(C(=O)Cl)n1C.
What is the InChIKey of ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate?
The InChIKey is QKZRPOPRFPRJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-4-16-9(14)6-7-5-8(17-3)10(11(12)15)13(7)2/h5H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate?
ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate has a molecular weight of 275.76 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbonochloridoyl-1-methyl-4-methylsulfanylpyrrol-2-yl)acetate is sourced from PubChem (CID 88688293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).