S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate

C15H12FNO2S — CID 2354743

IUPACS-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C15H12FNO2S/c16-12-8-4-5-9-13(12)17-14(18)10-20-15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyNEZQFYCDIHGLQV-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.34
Rot. Bonds4

About S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate

S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate (PubChem CID 2354743) has the molecular formula C15H12FNO2S and a molecular weight of 289.33 g/mol. Its IUPAC name is S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
PubChem CID2354743
Molecular FormulaC15H12FNO2S
Molecular Weight289.33 g/mol
Exact Mass289.06
IUPAC NameS-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate
SMILESO=C(CSC(=O)c1ccccc1)Nc1ccccc1F
InChIInChI=1S/C15H12FNO2S/c16-12-8-4-5-9-13(12)17-14(18)10-20-15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18)
InChIKeyNEZQFYCDIHGLQV-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate (CID 2354743) is S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate is O=C(CSC(=O)c1ccccc1)Nc1ccccc1F.
What is the InChIKey of S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
The InChIKey is NEZQFYCDIHGLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2S/c16-12-8-4-5-9-13(12)17-14(18)10-20-15(19)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18).
What are the key properties of S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate?
S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate has a molecular weight of 289.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-fluoroanilino)-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 2354743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).