S-(2-acetylphenyl) thiophene-2-carbothioate

C13H10O2S2 — CID 154710778

IUPACS-(2-acetylphenyl) thiophene-2-carbothioate
SMILESCC(=O)c1ccccc1SC(=O)c1cccs1
InChIInChI=1S/C13H10O2S2/c1-9(14)10-5-2-3-6-11(10)17-13(15)12-7-4-8-16-12/h2-8H,1H3
InChIKeyGHWXEIFGSVDFGM-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.88
Rot. Bonds3

About S-(2-acetylphenyl) thiophene-2-carbothioate

S-(2-acetylphenyl) thiophene-2-carbothioate (PubChem CID 154710778) has the molecular formula C13H10O2S2 and a molecular weight of 262.36 g/mol. Its IUPAC name is S-(2-acetylphenyl) thiophene-2-carbothioate.

Molecular Properties

Compound NameS-(2-acetylphenyl) thiophene-2-carbothioate
PubChem CID154710778
Molecular FormulaC13H10O2S2
Molecular Weight262.36 g/mol
Exact Mass262.01
IUPAC NameS-(2-acetylphenyl) thiophene-2-carbothioate
SMILESCC(=O)c1ccccc1SC(=O)c1cccs1
InChIInChI=1S/C13H10O2S2/c1-9(14)10-5-2-3-6-11(10)17-13(15)12-7-4-8-16-12/h2-8H,1H3
InChIKeyGHWXEIFGSVDFGM-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-hydroxy thiophene-2-carbothioate
CID 134893534
2-chloro-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 5333978
N-[2-(thiophene-2-carbonyl)phenyl]acetamide
CID 18987253
benzoic acid;ethane;1-thiophen-2-ylethanone
CID 158279091
S-[2-[(2,6-dimethylphenyl)carbamoyl]-4-nitrophenyl] thiophene-2-carbothioate
CID 102388216
(2-acetylphenyl) thiocyanate
CID 12607081
2-(1,2,2-trithiophen-2-ylethenyl)thiophene
CID 15249530
2-thiophen-2-ylprop-2-enoyl chloride
CID 22601205
2,3-dimethyl-1-thiophen-2-ylbut-2-en-1-one
CID 131801030
1-(2-sulfanylphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 154715547
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508

Frequently Asked Questions

What is the IUPAC name of S-(2-acetylphenyl) thiophene-2-carbothioate?
The IUPAC name of S-(2-acetylphenyl) thiophene-2-carbothioate (CID 154710778) is S-(2-acetylphenyl) thiophene-2-carbothioate.
What is the SMILES notation for S-(2-acetylphenyl) thiophene-2-carbothioate?
The canonical SMILES for S-(2-acetylphenyl) thiophene-2-carbothioate is CC(=O)c1ccccc1SC(=O)c1cccs1.
What is the InChIKey of S-(2-acetylphenyl) thiophene-2-carbothioate?
The InChIKey is GHWXEIFGSVDFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S2/c1-9(14)10-5-2-3-6-11(10)17-13(15)12-7-4-8-16-12/h2-8H,1H3.
What are the key properties of S-(2-acetylphenyl) thiophene-2-carbothioate?
S-(2-acetylphenyl) thiophene-2-carbothioate has a molecular weight of 262.36 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetylphenyl) thiophene-2-carbothioate is sourced from PubChem (CID 154710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).