S-phenyl 2-phenylethanethioate

C14H12OS — CID 562368

IUPACS-phenyl 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H12OS/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyHULGOEHEUYXFID-UHFFFAOYSA-N
MW228.32 g/mol
LogP3.55
Rot. Bonds3

About S-phenyl 2-phenylethanethioate

S-phenyl 2-phenylethanethioate (PubChem CID 562368) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is S-phenyl 2-phenylethanethioate.

Molecular Properties

Compound NameS-phenyl 2-phenylethanethioate
PubChem CID562368
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC NameS-phenyl 2-phenylethanethioate
SMILESO=C(Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C14H12OS/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyHULGOEHEUYXFID-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.55
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 2-phenylethanethioate?
The IUPAC name of S-phenyl 2-phenylethanethioate (CID 562368) is S-phenyl 2-phenylethanethioate.
What is the SMILES notation for S-phenyl 2-phenylethanethioate?
The canonical SMILES for S-phenyl 2-phenylethanethioate is O=C(Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-phenylethanethioate?
The InChIKey is HULGOEHEUYXFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of S-phenyl 2-phenylethanethioate?
S-phenyl 2-phenylethanethioate has a molecular weight of 228.32 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-phenylethanethioate is sourced from PubChem (CID 562368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).