S-(2-hydroxybut-3-enyl) ethanethioate

C6H10O2S — CID 19707586

IUPACS-(2-hydroxybut-3-enyl) ethanethioate
SMILESC=CC(O)CSC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-6(8)4-9-5(2)7/h3,6,8H,1,4H2,2H3
InChIKeyLWOKNXNWVIPYGI-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.81
Rot. Bonds3

About S-(2-hydroxybut-3-enyl) ethanethioate

S-(2-hydroxybut-3-enyl) ethanethioate (PubChem CID 19707586) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is S-(2-hydroxybut-3-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxybut-3-enyl) ethanethioate
PubChem CID19707586
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC NameS-(2-hydroxybut-3-enyl) ethanethioate
SMILESC=CC(O)CSC(C)=O
InChIInChI=1S/C6H10O2S/c1-3-6(8)4-9-5(2)7/h3,6,8H,1,4H2,2H3
InChIKeyLWOKNXNWVIPYGI-UHFFFAOYSA-N
XLogP0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxybut-3-enyl) ethanethioate?
The IUPAC name of S-(2-hydroxybut-3-enyl) ethanethioate (CID 19707586) is S-(2-hydroxybut-3-enyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxybut-3-enyl) ethanethioate?
The canonical SMILES for S-(2-hydroxybut-3-enyl) ethanethioate is C=CC(O)CSC(C)=O.
What is the InChIKey of S-(2-hydroxybut-3-enyl) ethanethioate?
The InChIKey is LWOKNXNWVIPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-6(8)4-9-5(2)7/h3,6,8H,1,4H2,2H3.
What are the key properties of S-(2-hydroxybut-3-enyl) ethanethioate?
S-(2-hydroxybut-3-enyl) ethanethioate has a molecular weight of 146.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxybut-3-enyl) ethanethioate is sourced from PubChem (CID 19707586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).