S-phenyl thiophene-2-carbothioate

C11H8OS2 — CID 3038060

IUPACS-phenyl thiophene-2-carbothioate
SMILESO=C(Sc1ccccc1)c1cccs1
InChIInChI=1S/C11H8OS2/c12-11(10-7-4-8-13-10)14-9-5-2-1-3-6-9/h1-8H
InChIKeyXZYGCCMNPDMMIU-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.68
Rot. Bonds2

About S-phenyl thiophene-2-carbothioate

S-phenyl thiophene-2-carbothioate (PubChem CID 3038060) has the molecular formula C11H8OS2 and a molecular weight of 220.32 g/mol. Its IUPAC name is S-phenyl thiophene-2-carbothioate.

Molecular Properties

Compound NameS-phenyl thiophene-2-carbothioate
PubChem CID3038060
Molecular FormulaC11H8OS2
Molecular Weight220.32 g/mol
Exact Mass220.00
IUPAC NameS-phenyl thiophene-2-carbothioate
SMILESO=C(Sc1ccccc1)c1cccs1
InChIInChI=1S/C11H8OS2/c12-11(10-7-4-8-13-10)14-9-5-2-1-3-6-9/h1-8H
InChIKeyXZYGCCMNPDMMIU-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 thiophene-2-carbothioate?
The IUPAC name of S-phenyl thiophene-2-carbothioate (CID 3038060) is S-phenyl thiophene-2-carbothioate.
What is the SMILES notation for S-phenyl thiophene-2-carbothioate?
The canonical SMILES for S-phenyl thiophene-2-carbothioate is O=C(Sc1ccccc1)c1cccs1.
What is the InChIKey of S-phenyl thiophene-2-carbothioate?
The InChIKey is XZYGCCMNPDMMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8OS2/c12-11(10-7-4-8-13-10)14-9-5-2-1-3-6-9/h1-8H.
What are the key properties of S-phenyl thiophene-2-carbothioate?
S-phenyl thiophene-2-carbothioate has a molecular weight of 220.32 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl thiophene-2-carbothioate is sourced from PubChem (CID 3038060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).