ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate

C11H16O4S3 — CID 2820386

IUPACethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)C(C)C)c(SC)s1
InChIInChI=1S/C11H16O4S3/c1-5-15-10(12)8-6-9(11(16-4)17-8)18(13,14)7(2)3/h6-7H,5H2,1-4H3
InChIKeyYBIIEFZTNCMEHF-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.83
Rot. Bonds5

About ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate

ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate (PubChem CID 2820386) has the molecular formula C11H16O4S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
PubChem CID2820386
Molecular FormulaC11H16O4S3
Molecular Weight308.45 g/mol
Exact Mass308.02
IUPAC Nameethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)C(C)C)c(SC)s1
InChIInChI=1S/C11H16O4S3/c1-5-15-10(12)8-6-9(11(16-4)17-8)18(13,14)7(2)3/h6-7H,5H2,1-4H3
InChIKeyYBIIEFZTNCMEHF-UHFFFAOYSA-N
XLogP2.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate (CID 2820386) is ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)C(C)C)c(SC)s1.
What is the InChIKey of ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
The InChIKey is YBIIEFZTNCMEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S3/c1-5-15-10(12)8-6-9(11(16-4)17-8)18(13,14)7(2)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate?
ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate has a molecular weight of 308.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylsulfanyl-4-propan-2-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 2820386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).