ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate

C10H12O2S2 — CID 169455406

IUPACethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C=CCS)s1
InChIInChI=1S/C10H12O2S2/c1-2-12-10(11)9-6-5-8(14-9)4-3-7-13/h3-6,13H,2,7H2,1H3
InChIKeyAATIXWREVUXZLO-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.87
Rot. Bonds4

About ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate

ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate (PubChem CID 169455406) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
PubChem CID169455406
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Nameethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(C=CCS)s1
InChIInChI=1S/C10H12O2S2/c1-2-12-10(11)9-6-5-8(14-9)4-3-7-13/h3-6,13H,2,7H2,1H3
InChIKeyAATIXWREVUXZLO-UHFFFAOYSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[3-(methylamino)prop-1-enyl]thiophene-2-carboxylate
CID 169473830
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
CID 169454745
ethyl 5-[(E)-2-(1-benzothiophen-2-yl)ethenyl]thiophene-2-carboxylate
CID 14696267
ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate
CID 169464328
ethyl 5-morpholin-4-ylthiophene-2-carboxylate
CID 10681573
ethyl 5-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]thiophene-2-carboxylate
CID 10473349
ethyl 5-[(E)-but-2-enoyl]thiophene-2-carboxylate
CID 146010349
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate
CID 59288309
ethyl 5-hydrazinylthiophene-2-carboxylate;hydrochloride
CID 14219735
ethyl 2-amino-5-(3-sulfanylprop-1-enyl)benzoate
CID 169456048

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate (CID 169455406) is ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate is CCOC(=O)c1ccc(C=CCS)s1.
What is the InChIKey of ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate?
The InChIKey is AATIXWREVUXZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-2-12-10(11)9-6-5-8(14-9)4-3-7-13/h3-6,13H,2,7H2,1H3.
What are the key properties of ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate?
ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 169455406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).