2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C13H13ClO3S — CID 78831811

IUPAC2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCSCCOC(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H13ClO3S/c1-8-10-7-9(14)3-4-11(10)17-12(8)13(15)16-5-6-18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJHIWFJQCPUXPOB-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.91
Rot. Bonds4

About 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 78831811) has the molecular formula C13H13ClO3S and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID78831811
Molecular FormulaC13H13ClO3S
Molecular Weight284.76 g/mol
Exact Mass284.03
IUPAC Name2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCSCCOC(=O)c1oc2ccc(Cl)cc2c1C
InChIInChI=1S/C13H13ClO3S/c1-8-10-7-9(14)3-4-11(10)17-12(8)13(15)16-5-6-18-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJHIWFJQCPUXPOB-UHFFFAOYSA-N
XLogP3.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 112724856
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
5-chloro-N-(2-methoxyethoxy)-3-methyl-1-benzofuran-2-carboxamide
CID 79676953
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 32875592
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554562
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274
[2-(4-acetylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554531
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554603
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555876
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554370

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 78831811) is 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is CSCCOC(=O)c1oc2ccc(Cl)cc2c1C.
What is the InChIKey of 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is JHIWFJQCPUXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3S/c1-8-10-7-9(14)3-4-11(10)17-12(8)13(15)16-5-6-18-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 284.76 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 78831811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).