S-benzyl (E)-3-phenylprop-2-enethioate

C16H14OS — CID 6254911

IUPACS-benzyl (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H14OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
InChIKeyDTZLSCSFWWJYGJ-VAWYXSNFSA-N
MW254.35 g/mol
LogP4.16
Rot. Bonds4

About S-benzyl (E)-3-phenylprop-2-enethioate

S-benzyl (E)-3-phenylprop-2-enethioate (PubChem CID 6254911) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is S-benzyl (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-benzyl (E)-3-phenylprop-2-enethioate
PubChem CID6254911
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC NameS-benzyl (E)-3-phenylprop-2-enethioate
SMILESO=C(/C=C/c1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H14OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+
InChIKeyDTZLSCSFWWJYGJ-VAWYXSNFSA-N
XLogP4.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.16
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-benzyl (E)-3-phenylprop-2-enethioate?
The IUPAC name of S-benzyl (E)-3-phenylprop-2-enethioate (CID 6254911) is S-benzyl (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for S-benzyl (E)-3-phenylprop-2-enethioate?
The canonical SMILES for S-benzyl (E)-3-phenylprop-2-enethioate is O=C(/C=C/c1ccccc1)SCc1ccccc1.
What is the InChIKey of S-benzyl (E)-3-phenylprop-2-enethioate?
The InChIKey is DTZLSCSFWWJYGJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2/b12-11+.
What are the key properties of S-benzyl (E)-3-phenylprop-2-enethioate?
S-benzyl (E)-3-phenylprop-2-enethioate has a molecular weight of 254.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 6254911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).