methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate

C11H12O3S2 — CID 169457038

IUPACmethyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CCSC(C)=O
InChIInChI=1S/C11H12O3S2/c1-8(12)15-6-3-4-9-5-7-16-10(9)11(13)14-2/h3-5,7H,6H2,1-2H3
InChIKeyRGSDMZIBUZMWQD-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.83
Rot. Bonds4

About methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate

methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate (PubChem CID 169457038) has the molecular formula C11H12O3S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
PubChem CID169457038
Molecular FormulaC11H12O3S2
Molecular Weight256.35 g/mol
Exact Mass256.02
IUPAC Namemethyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CCSC(C)=O
InChIInChI=1S/C11H12O3S2/c1-8(12)15-6-3-4-9-5-7-16-10(9)11(13)14-2/h3-5,7H,6H2,1-2H3
InChIKeyRGSDMZIBUZMWQD-UHFFFAOYSA-N
XLogP2.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.83
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-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate (CID 169457038) is methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate is COC(=O)c1sccc1C=CCSC(C)=O.
What is the InChIKey of methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate?
The InChIKey is RGSDMZIBUZMWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S2/c1-8(12)15-6-3-4-9-5-7-16-10(9)11(13)14-2/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate?
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 169457038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).