S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate

C14H18O2S — CID 11357156

IUPACS-[(E)-4-phenylmethoxybut-2-enyl] propanethioate
SMILESCCC(=O)SC/C=C/COCc1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-14(15)17-11-7-6-10-16-12-13-8-4-3-5-9-13/h3-9H,2,10-12H2,1H3/b7-6+
InChIKeyZBFJJRZNBRDYIS-VOTSOKGWSA-N
MW250.36 g/mol
LogP3.43
Rot. Bonds7

About S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate

S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate (PubChem CID 11357156) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate.

Molecular Properties

Compound NameS-[(E)-4-phenylmethoxybut-2-enyl] propanethioate
PubChem CID11357156
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC NameS-[(E)-4-phenylmethoxybut-2-enyl] propanethioate
SMILESCCC(=O)SC/C=C/COCc1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-14(15)17-11-7-6-10-16-12-13-8-4-3-5-9-13/h3-9H,2,10-12H2,1H3/b7-6+
InChIKeyZBFJJRZNBRDYIS-VOTSOKGWSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-4-phenylmethoxybut-2-enyl] propanethioate?
The IUPAC name of S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate (CID 11357156) is S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate.
What is the SMILES notation for S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate?
The canonical SMILES for S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate is CCC(=O)SC/C=C/COCc1ccccc1.
What is the InChIKey of S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate?
The InChIKey is ZBFJJRZNBRDYIS-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-14(15)17-11-7-6-10-16-12-13-8-4-3-5-9-13/h3-9H,2,10-12H2,1H3/b7-6+.
What are the key properties of S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate?
S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate has a molecular weight of 250.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-phenylmethoxybut-2-enyl] propanethioate is sourced from PubChem (CID 11357156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).