methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate

C11H13NO3S — CID 169457274

IUPACmethyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=CCSC(C)=O)c[nH]1
InChIInChI=1S/C11H13NO3S/c1-8(13)16-5-3-4-9-6-10(12-7-9)11(14)15-2/h3-4,6-7,12H,5H2,1-2H3
InChIKeySSJKFAVHZXGDKC-UHFFFAOYSA-N
MW239.30 g/mol
LogP2.09
Rot. Bonds4

About methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate

methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate (PubChem CID 169457274) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
PubChem CID169457274
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Namemethyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C=CCSC(C)=O)c[nH]1
InChIInChI=1S/C11H13NO3S/c1-8(13)16-5-3-4-9-6-10(12-7-9)11(14)15-2/h3-4,6-7,12H,5H2,1-2H3
InChIKeySSJKFAVHZXGDKC-UHFFFAOYSA-N
XLogP2.09
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylate
CID 169479044
methyl 5-[[4-(3-acetylsulfanylprop-1-enyl)-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 169458360
S-[3-[2-(methylamino)pyrimidin-5-yl]prop-2-enyl] ethanethioate
CID 169456990
S-[3-(3-formyl-1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl] ethanethioate
CID 169457942
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
S-[3-(3-oxo-2H-isoquinolin-6-yl)prop-2-enyl] ethanethioate
CID 169457974
methyl 2-(3-acetylsulfanylprop-1-enyl)-1,3-thiazole-4-carboxylate
CID 169457270
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169458363
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate (CID 169457274) is methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C=CCSC(C)=O)c[nH]1.
What is the InChIKey of methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate?
The InChIKey is SSJKFAVHZXGDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-8(13)16-5-3-4-9-6-10(12-7-9)11(14)15-2/h3-4,6-7,12H,5H2,1-2H3.
What are the key properties of methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate?
methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate has a molecular weight of 239.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-acetylsulfanylprop-1-enyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 169457274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).