S-(2-sulfanylethyl) prop-2-enethioate

C5H8OS2 — CID 14746767

IUPACS-(2-sulfanylethyl) prop-2-enethioate
SMILESC=CC(=O)SCCS
InChIInChI=1S/C5H8OS2/c1-2-5(6)8-4-3-7/h2,7H,1,3-4H2
InChIKeyJEPCEBMCFZWMIC-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.36
Rot. Bonds3

About S-(2-sulfanylethyl) prop-2-enethioate

S-(2-sulfanylethyl) prop-2-enethioate (PubChem CID 14746767) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is S-(2-sulfanylethyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(2-sulfanylethyl) prop-2-enethioate
PubChem CID14746767
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC NameS-(2-sulfanylethyl) prop-2-enethioate
SMILESC=CC(=O)SCCS
InChIInChI=1S/C5H8OS2/c1-2-5(6)8-4-3-7/h2,7H,1,3-4H2
InChIKeyJEPCEBMCFZWMIC-UHFFFAOYSA-N
XLogP1.36
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-sulfanylethyl) prop-2-enethioate?
The IUPAC name of S-(2-sulfanylethyl) prop-2-enethioate (CID 14746767) is S-(2-sulfanylethyl) prop-2-enethioate.
What is the SMILES notation for S-(2-sulfanylethyl) prop-2-enethioate?
The canonical SMILES for S-(2-sulfanylethyl) prop-2-enethioate is C=CC(=O)SCCS.
What is the InChIKey of S-(2-sulfanylethyl) prop-2-enethioate?
The InChIKey is JEPCEBMCFZWMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-2-5(6)8-4-3-7/h2,7H,1,3-4H2.
What are the key properties of S-(2-sulfanylethyl) prop-2-enethioate?
S-(2-sulfanylethyl) prop-2-enethioate has a molecular weight of 148.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-sulfanylethyl) prop-2-enethioate is sourced from PubChem (CID 14746767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).