S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate

C8H12FNO3S2 — CID 87392302

IUPACS-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate
SMILESCC(=O)NC(CSC(C)=O)C(=O)SCF
InChIInChI=1S/C8H12FNO3S2/c1-5(11)10-7(3-14-6(2)12)8(13)15-4-9/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyWINVPGHMJMIGJN-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.96
Rot. Bonds5

About S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate

S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate (PubChem CID 87392302) has the molecular formula C8H12FNO3S2 and a molecular weight of 253.32 g/mol. Its IUPAC name is S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate.

Molecular Properties

Compound NameS-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate
PubChem CID87392302
Molecular FormulaC8H12FNO3S2
Molecular Weight253.32 g/mol
Exact Mass253.02
IUPAC NameS-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate
SMILESCC(=O)NC(CSC(C)=O)C(=O)SCF
InChIInChI=1S/C8H12FNO3S2/c1-5(11)10-7(3-14-6(2)12)8(13)15-4-9/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyWINVPGHMJMIGJN-UHFFFAOYSA-N
XLogP0.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate?
The IUPAC name of S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate (CID 87392302) is S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate.
What is the SMILES notation for S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate?
The canonical SMILES for S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate is CC(=O)NC(CSC(C)=O)C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate?
The InChIKey is WINVPGHMJMIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3S2/c1-5(11)10-7(3-14-6(2)12)8(13)15-4-9/h7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate?
S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate has a molecular weight of 253.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) 2-acetamido-3-acetylsulfanylpropanethioate is sourced from PubChem (CID 87392302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).