S-(methoxysulfonylmethyl) prop-2-enethioate

C5H8O4S2 — CID 141478091

IUPACS-(methoxysulfonylmethyl) prop-2-enethioate
SMILESC=CC(=O)SCS(=O)(=O)OC
InChIInChI=1S/C5H8O4S2/c1-3-5(6)10-4-11(7,8)9-2/h3H,1,4H2,2H3
InChIKeyYBTXZMZHNFLPJJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.37
Rot. Bonds4

About S-(methoxysulfonylmethyl) prop-2-enethioate

S-(methoxysulfonylmethyl) prop-2-enethioate (PubChem CID 141478091) has the molecular formula C5H8O4S2 and a molecular weight of 196.25 g/mol. Its IUPAC name is S-(methoxysulfonylmethyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(methoxysulfonylmethyl) prop-2-enethioate
PubChem CID141478091
Molecular FormulaC5H8O4S2
Molecular Weight196.25 g/mol
Exact Mass195.99
IUPAC NameS-(methoxysulfonylmethyl) prop-2-enethioate
SMILESC=CC(=O)SCS(=O)(=O)OC
InChIInChI=1S/C5H8O4S2/c1-3-5(6)10-4-11(7,8)9-2/h3H,1,4H2,2H3
InChIKeyYBTXZMZHNFLPJJ-UHFFFAOYSA-N
XLogP0.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(methoxysulfonylmethyl) prop-2-enethioate?
The IUPAC name of S-(methoxysulfonylmethyl) prop-2-enethioate (CID 141478091) is S-(methoxysulfonylmethyl) prop-2-enethioate.
What is the SMILES notation for S-(methoxysulfonylmethyl) prop-2-enethioate?
The canonical SMILES for S-(methoxysulfonylmethyl) prop-2-enethioate is C=CC(=O)SCS(=O)(=O)OC.
What is the InChIKey of S-(methoxysulfonylmethyl) prop-2-enethioate?
The InChIKey is YBTXZMZHNFLPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S2/c1-3-5(6)10-4-11(7,8)9-2/h3H,1,4H2,2H3.
What are the key properties of S-(methoxysulfonylmethyl) prop-2-enethioate?
S-(methoxysulfonylmethyl) prop-2-enethioate has a molecular weight of 196.25 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methoxysulfonylmethyl) prop-2-enethioate is sourced from PubChem (CID 141478091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).