S-phenyl 3-phenylpropanethioate

C15H14OS — CID 570502

IUPACS-phenyl 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyOHMMFCQYKLBWSI-UHFFFAOYSA-N
MW242.34 g/mol
LogP3.94
Rot. Bonds4

About S-phenyl 3-phenylpropanethioate

S-phenyl 3-phenylpropanethioate (PubChem CID 570502) has the molecular formula C15H14OS and a molecular weight of 242.34 g/mol. Its IUPAC name is S-phenyl 3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl 3-phenylpropanethioate
PubChem CID570502
Molecular FormulaC15H14OS
Molecular Weight242.34 g/mol
Exact Mass242.08
IUPAC NameS-phenyl 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyOHMMFCQYKLBWSI-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-phenylpropanethioate?
The IUPAC name of S-phenyl 3-phenylpropanethioate (CID 570502) is S-phenyl 3-phenylpropanethioate.
What is the SMILES notation for S-phenyl 3-phenylpropanethioate?
The canonical SMILES for S-phenyl 3-phenylpropanethioate is O=C(CCc1ccccc1)Sc1ccccc1.
What is the InChIKey of S-phenyl 3-phenylpropanethioate?
The InChIKey is OHMMFCQYKLBWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of S-phenyl 3-phenylpropanethioate?
S-phenyl 3-phenylpropanethioate has a molecular weight of 242.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-phenylpropanethioate is sourced from PubChem (CID 570502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).