S-methyl (E)-but-2-enethioate

C5H8OS — CID 14787094

IUPACS-methyl (E)-but-2-enethioate
SMILESC/C=C/C(=O)SC
InChIInChI=1S/C5H8OS/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKeyFNAIQEFVVVECME-ONEGZZNKSA-N
MW116.18 g/mol
LogP1.45
Rot. Bonds1

About S-methyl (E)-but-2-enethioate

S-methyl (E)-but-2-enethioate (PubChem CID 14787094) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is S-methyl (E)-but-2-enethioate.

Molecular Properties

Compound NameS-methyl (E)-but-2-enethioate
PubChem CID14787094
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC NameS-methyl (E)-but-2-enethioate
SMILESC/C=C/C(=O)SC
InChIInChI=1S/C5H8OS/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKeyFNAIQEFVVVECME-ONEGZZNKSA-N
XLogP1.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl (E)-but-2-enethioate?
The IUPAC name of S-methyl (E)-but-2-enethioate (CID 14787094) is S-methyl (E)-but-2-enethioate.
What is the SMILES notation for S-methyl (E)-but-2-enethioate?
The canonical SMILES for S-methyl (E)-but-2-enethioate is C/C=C/C(=O)SC.
What is the InChIKey of S-methyl (E)-but-2-enethioate?
The InChIKey is FNAIQEFVVVECME-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H8OS/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+.
What are the key properties of S-methyl (E)-but-2-enethioate?
S-methyl (E)-but-2-enethioate has a molecular weight of 116.18 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (E)-but-2-enethioate is sourced from PubChem (CID 14787094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).