ethyl (E)-4-propylsulfanylbut-2-enoate

C9H16O2S — CID 80545640

IUPACethyl (E)-4-propylsulfanylbut-2-enoate
SMILESCCCSC/C=C/C(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyISXHMWCUWBJDMR-AATRIKPKSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds6

About ethyl (E)-4-propylsulfanylbut-2-enoate

ethyl (E)-4-propylsulfanylbut-2-enoate (PubChem CID 80545640) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl (E)-4-propylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-propylsulfanylbut-2-enoate
PubChem CID80545640
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl (E)-4-propylsulfanylbut-2-enoate
SMILESCCCSC/C=C/C(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyISXHMWCUWBJDMR-AATRIKPKSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-4-propylsulfanylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-propylsulfanylbut-2-enoate?
The IUPAC name of ethyl (E)-4-propylsulfanylbut-2-enoate (CID 80545640) is ethyl (E)-4-propylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl (E)-4-propylsulfanylbut-2-enoate?
The canonical SMILES for ethyl (E)-4-propylsulfanylbut-2-enoate is CCCSC/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-propylsulfanylbut-2-enoate?
The InChIKey is ISXHMWCUWBJDMR-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-7-12-8-5-6-9(10)11-4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-4-propylsulfanylbut-2-enoate?
ethyl (E)-4-propylsulfanylbut-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-propylsulfanylbut-2-enoate is sourced from PubChem (CID 80545640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).