S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate

C9H10OS2 — CID 154718964

IUPACS-ethyl (E)-3-thiophen-3-ylprop-2-enethioate
SMILESCCSC(=O)/C=C/c1ccsc1
InChIInChI=1S/C9H10OS2/c1-2-12-9(10)4-3-8-5-6-11-7-8/h3-7H,2H2,1H3/b4-3+
InChIKeyWMSHPXOUFUCMSR-ONEGZZNKSA-N
MW198.31 g/mol
LogP3.04
Rot. Bonds3

About S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate

S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate (PubChem CID 154718964) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-3-thiophen-3-ylprop-2-enethioate
PubChem CID154718964
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC NameS-ethyl (E)-3-thiophen-3-ylprop-2-enethioate
SMILESCCSC(=O)/C=C/c1ccsc1
InChIInChI=1S/C9H10OS2/c1-2-12-9(10)4-3-8-5-6-11-7-8/h3-7H,2H2,1H3/b4-3+
InChIKeyWMSHPXOUFUCMSR-ONEGZZNKSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate?
The IUPAC name of S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate (CID 154718964) is S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate.
What is the SMILES notation for S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate?
The canonical SMILES for S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate is CCSC(=O)/C=C/c1ccsc1.
What is the InChIKey of S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate?
The InChIKey is WMSHPXOUFUCMSR-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H10OS2/c1-2-12-9(10)4-3-8-5-6-11-7-8/h3-7H,2H2,1H3/b4-3+.
What are the key properties of S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate?
S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate has a molecular weight of 198.31 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-3-thiophen-3-ylprop-2-enethioate is sourced from PubChem (CID 154718964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).