S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate

C19H12O2S — CID 587512

IUPACS-phenyl 5-(2-phenylethynyl)furan-2-carbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C19H12O2S/c20-19(22-17-9-5-2-6-10-17)18-14-13-16(21-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H
InChIKeyBJJOKRSJLPNURO-UHFFFAOYSA-N
MW304.37 g/mol
LogP4.61
Rot. Bonds2

About S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate

S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate (PubChem CID 587512) has the molecular formula C19H12O2S and a molecular weight of 304.37 g/mol. Its IUPAC name is S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate.

Molecular Properties

Compound NameS-phenyl 5-(2-phenylethynyl)furan-2-carbothioate
PubChem CID587512
Molecular FormulaC19H12O2S
Molecular Weight304.37 g/mol
Exact Mass304.06
IUPAC NameS-phenyl 5-(2-phenylethynyl)furan-2-carbothioate
SMILESO=C(Sc1ccccc1)c1ccc(C#Cc2ccccc2)o1
InChIInChI=1S/C19H12O2S/c20-19(22-17-9-5-2-6-10-17)18-14-13-16(21-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H
InChIKeyBJJOKRSJLPNURO-UHFFFAOYSA-N
XLogP4.61
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate?
The IUPAC name of S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate (CID 587512) is S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate.
What is the SMILES notation for S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate?
The canonical SMILES for S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate is O=C(Sc1ccccc1)c1ccc(C#Cc2ccccc2)o1.
What is the InChIKey of S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate?
The InChIKey is BJJOKRSJLPNURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12O2S/c20-19(22-17-9-5-2-6-10-17)18-14-13-16(21-18)12-11-15-7-3-1-4-8-15/h1-10,13-14H.
What are the key properties of S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate?
S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate has a molecular weight of 304.37 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 5-(2-phenylethynyl)furan-2-carbothioate is sourced from PubChem (CID 587512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).