methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate

C12H14O3S2 — CID 170479944

IUPACmethyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CCCSC(C)=O
InChIInChI=1S/C12H14O3S2/c1-9(13)16-7-4-3-5-10-6-8-17-11(10)12(14)15-2/h3,5-6,8H,4,7H2,1-2H3
InChIKeyPJXDUCPEZUWPTN-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.22
Rot. Bonds5

About methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate

methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate (PubChem CID 170479944) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
PubChem CID170479944
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Namemethyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CCCSC(C)=O
InChIInChI=1S/C12H14O3S2/c1-9(13)16-7-4-3-5-10-6-8-17-11(10)12(14)15-2/h3,5-6,8H,4,7H2,1-2H3
InChIKeyPJXDUCPEZUWPTN-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate (CID 170479944) is methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate is COC(=O)c1sccc1C=CCCSC(C)=O.
What is the InChIKey of methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate?
The InChIKey is PJXDUCPEZUWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-9(13)16-7-4-3-5-10-6-8-17-11(10)12(14)15-2/h3,5-6,8H,4,7H2,1-2H3.
What are the key properties of methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate?
methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate has a molecular weight of 270.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 170479944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).