methyl 3-hex-1-enylthiophene-2-carboxylate

C12H16O2S — CID 141160515

IUPACmethyl 3-hex-1-enylthiophene-2-carboxylate
SMILESCCCCC=Cc1ccsc1C(=O)OC
InChIInChI=1S/C12H16O2S/c1-3-4-5-6-7-10-8-9-15-11(10)12(13)14-2/h6-9H,3-5H2,1-2H3
InChIKeyXICQYXCTYSXDDT-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.74
Rot. Bonds5

About methyl 3-hex-1-enylthiophene-2-carboxylate

methyl 3-hex-1-enylthiophene-2-carboxylate (PubChem CID 141160515) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 3-hex-1-enylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-hex-1-enylthiophene-2-carboxylate
PubChem CID141160515
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 3-hex-1-enylthiophene-2-carboxylate
SMILESCCCCC=Cc1ccsc1C(=O)OC
InChIInChI=1S/C12H16O2S/c1-3-4-5-6-7-10-8-9-15-11(10)12(13)14-2/h6-9H,3-5H2,1-2H3
InChIKeyXICQYXCTYSXDDT-UHFFFAOYSA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
CID 54321718
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
3-(4-aminobut-1-enyl)thiophene-2-carboxylic acid
CID 170486538
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470
methyl 3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801293

Frequently Asked Questions

What is the IUPAC name of methyl 3-hex-1-enylthiophene-2-carboxylate?
The IUPAC name of methyl 3-hex-1-enylthiophene-2-carboxylate (CID 141160515) is methyl 3-hex-1-enylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-hex-1-enylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-hex-1-enylthiophene-2-carboxylate is CCCCC=Cc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-hex-1-enylthiophene-2-carboxylate?
The InChIKey is XICQYXCTYSXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-4-5-6-7-10-8-9-15-11(10)12(13)14-2/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 3-hex-1-enylthiophene-2-carboxylate?
methyl 3-hex-1-enylthiophene-2-carboxylate has a molecular weight of 224.32 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hex-1-enylthiophene-2-carboxylate is sourced from PubChem (CID 141160515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).