methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate

C11H15NO3S2 — CID 13199380

IUPACmethyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate
SMILESCCN(CC)C(=O)Sc1ccsc1C(=O)OC
InChIInChI=1S/C11H15NO3S2/c1-4-12(5-2)11(14)17-8-6-7-16-9(8)10(13)15-3/h6-7H,4-5H2,1-3H3
InChIKeyZBSZVPUFHJYUNV-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.09
Rot. Bonds4

About methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate

methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate (PubChem CID 13199380) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate
PubChem CID13199380
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Namemethyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate
SMILESCCN(CC)C(=O)Sc1ccsc1C(=O)OC
InChIInChI=1S/C11H15NO3S2/c1-4-12(5-2)11(14)17-8-6-7-16-9(8)10(13)15-3/h6-7H,4-5H2,1-3H3
InChIKeyZBSZVPUFHJYUNV-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate (CID 13199380) is methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate is CCN(CC)C(=O)Sc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate?
The InChIKey is ZBSZVPUFHJYUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-4-12(5-2)11(14)17-8-6-7-16-9(8)10(13)15-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate?
methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(diethylcarbamoylsulfanyl)thiophene-2-carboxylate is sourced from PubChem (CID 13199380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).