ethyl 4-(4-sulfanylphenyl)but-3-enoate

C12H14O2S — CID 170795544

IUPACethyl 4-(4-sulfanylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(S)cc1
InChIInChI=1S/C12H14O2S/c1-2-14-12(13)5-3-4-10-6-8-11(15)9-7-10/h3-4,6-9,15H,2,5H2,1H3
InChIKeyNZKKOHROQSBICZ-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.94
Rot. Bonds4

About ethyl 4-(4-sulfanylphenyl)but-3-enoate

ethyl 4-(4-sulfanylphenyl)but-3-enoate (PubChem CID 170795544) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is ethyl 4-(4-sulfanylphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(4-sulfanylphenyl)but-3-enoate
PubChem CID170795544
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Nameethyl 4-(4-sulfanylphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(S)cc1
InChIInChI=1S/C12H14O2S/c1-2-14-12(13)5-3-4-10-6-8-11(15)9-7-10/h3-4,6-9,15H,2,5H2,1H3
InChIKeyNZKKOHROQSBICZ-UHFFFAOYSA-N
XLogP2.94
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
(E)-3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]prop-2-enoic acid
CID 170796667
ethyl 4-[4-(2-aminoethyl)phenyl]but-3-enoate
CID 170796162
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-(4-anilinophenyl)but-3-enoate
CID 170797083
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
ethyl 4-[3-(hydroxymethyl)-4-methylphenyl]but-3-enoate
CID 170796050
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-[4-(3-chloropropanoylamino)phenyl]but-3-enoate
CID 170797033
ethyl 4-(2H-benzotriazol-5-yl)but-3-enoate
CID 170796295
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-sulfanylphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(4-sulfanylphenyl)but-3-enoate (CID 170795544) is ethyl 4-(4-sulfanylphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(4-sulfanylphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(4-sulfanylphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(S)cc1.
What is the InChIKey of ethyl 4-(4-sulfanylphenyl)but-3-enoate?
The InChIKey is NZKKOHROQSBICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-2-14-12(13)5-3-4-10-6-8-11(15)9-7-10/h3-4,6-9,15H,2,5H2,1H3.
What are the key properties of ethyl 4-(4-sulfanylphenyl)but-3-enoate?
ethyl 4-(4-sulfanylphenyl)but-3-enoate has a molecular weight of 222.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-sulfanylphenyl)but-3-enoate is sourced from PubChem (CID 170795544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).