S-benzyl 3-phenylpropanethioate

C16H16OS — CID 562062

IUPACS-benzyl 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H16OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDTXDHGPVHSQLSP-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.08
Rot. Bonds5

About S-benzyl 3-phenylpropanethioate

S-benzyl 3-phenylpropanethioate (PubChem CID 562062) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is S-benzyl 3-phenylpropanethioate.

Molecular Properties

Compound NameS-benzyl 3-phenylpropanethioate
PubChem CID562062
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC NameS-benzyl 3-phenylpropanethioate
SMILESO=C(CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H16OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-10H,11-13H2
InChIKeyDTXDHGPVHSQLSP-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.08
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-benzyl 3-phenylpropanethioate?
The IUPAC name of S-benzyl 3-phenylpropanethioate (CID 562062) is S-benzyl 3-phenylpropanethioate.
What is the SMILES notation for S-benzyl 3-phenylpropanethioate?
The canonical SMILES for S-benzyl 3-phenylpropanethioate is O=C(CCc1ccccc1)SCc1ccccc1.
What is the InChIKey of S-benzyl 3-phenylpropanethioate?
The InChIKey is DTXDHGPVHSQLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-10H,11-13H2.
What are the key properties of S-benzyl 3-phenylpropanethioate?
S-benzyl 3-phenylpropanethioate has a molecular weight of 256.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 3-phenylpropanethioate is sourced from PubChem (CID 562062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).