S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate

C11H12FNO2S — CID 2245986

IUPACS-(2-acetamidoethyl) 4-fluorobenzenecarbothioate
SMILESCC(=O)NCCSC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2S/c1-8(14)13-6-7-16-11(15)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVUDYJYOWGBGHIB-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.84
Rot. Bonds4

About S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate

S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate (PubChem CID 2245986) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 4-fluorobenzenecarbothioate
PubChem CID2245986
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC NameS-(2-acetamidoethyl) 4-fluorobenzenecarbothioate
SMILESCC(=O)NCCSC(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO2S/c1-8(14)13-6-7-16-11(15)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,14)
InChIKeyVUDYJYOWGBGHIB-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate?
The IUPAC name of S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate (CID 2245986) is S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate.
What is the SMILES notation for S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate?
The canonical SMILES for S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate is CC(=O)NCCSC(=O)c1ccc(F)cc1.
What is the InChIKey of S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate?
The InChIKey is VUDYJYOWGBGHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-8(14)13-6-7-16-11(15)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3,(H,13,14).
What are the key properties of S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate?
S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate has a molecular weight of 241.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 4-fluorobenzenecarbothioate is sourced from PubChem (CID 2245986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).