ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate

C9H10O2S2 — CID 46906508

IUPACethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1cccs1
InChIInChI=1S/C9H10O2S2/c1-2-11-8(10)5-7-13-9-4-3-6-12-9/h3-7H,2H2,1H3/b7-5-
InChIKeyZTZXFTDRZAGVIV-ALCCZGGFSA-N
MW214.31 g/mol
LogP2.92
Rot. Bonds4

About ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate

ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate (PubChem CID 46906508) has the molecular formula C9H10O2S2 and a molecular weight of 214.31 g/mol. Its IUPAC name is ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate
PubChem CID46906508
Molecular FormulaC9H10O2S2
Molecular Weight214.31 g/mol
Exact Mass214.01
IUPAC Nameethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1cccs1
InChIInChI=1S/C9H10O2S2/c1-2-11-8(10)5-7-13-9-4-3-6-12-9/h3-7H,2H2,1H3/b7-5-
InChIKeyZTZXFTDRZAGVIV-ALCCZGGFSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate (CID 46906508) is ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate is CCOC(=O)/C=C\Sc1cccs1.
What is the InChIKey of ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate?
The InChIKey is ZTZXFTDRZAGVIV-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H10O2S2/c1-2-11-8(10)5-7-13-9-4-3-6-12-9/h3-7H,2H2,1H3/b7-5-.
What are the key properties of ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate?
ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate has a molecular weight of 214.31 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-thiophen-2-ylsulfanylprop-2-enoate is sourced from PubChem (CID 46906508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).