ethenyl 3-sulfanylbutanoate

C6H10O2S — CID 174907814

IUPACethenyl 3-sulfanylbutanoate
SMILESC=COC(=O)CC(C)S
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)4-5(2)9/h3,5,9H,1,4H2,2H3
InChIKeyQAXWRIBCGOVUTI-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.38
Rot. Bonds3

About ethenyl 3-sulfanylbutanoate

ethenyl 3-sulfanylbutanoate (PubChem CID 174907814) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is ethenyl 3-sulfanylbutanoate.

Molecular Properties

Compound Nameethenyl 3-sulfanylbutanoate
PubChem CID174907814
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameethenyl 3-sulfanylbutanoate
SMILESC=COC(=O)CC(C)S
InChIInChI=1S/C6H10O2S/c1-3-8-6(7)4-5(2)9/h3,5,9H,1,4H2,2H3
InChIKeyQAXWRIBCGOVUTI-UHFFFAOYSA-N
XLogP1.38
TPSA26.30 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 ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-sulfanylbutanoate?
The IUPAC name of ethenyl 3-sulfanylbutanoate (CID 174907814) is ethenyl 3-sulfanylbutanoate.
What is the SMILES notation for ethenyl 3-sulfanylbutanoate?
The canonical SMILES for ethenyl 3-sulfanylbutanoate is C=COC(=O)CC(C)S.
What is the InChIKey of ethenyl 3-sulfanylbutanoate?
The InChIKey is QAXWRIBCGOVUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-3-8-6(7)4-5(2)9/h3,5,9H,1,4H2,2H3.
What are the key properties of ethenyl 3-sulfanylbutanoate?
ethenyl 3-sulfanylbutanoate has a molecular weight of 146.21 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-sulfanylbutanoate is sourced from PubChem (CID 174907814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).