2-methyl-3-sulfanylpropanoyl fluoride

C4H7FOS — CID 163866917

IUPAC2-methyl-3-sulfanylpropanoyl fluoride
SMILESCC(CS)C(=O)F
InChIInChI=1S/C4H7FOS/c1-3(2-7)4(5)6/h3,7H,2H2,1H3
InChIKeyPHLJJKBKHZOIEC-UHFFFAOYSA-N
MW122.16 g/mol
LogP1.05
Rot. Bonds2

About 2-methyl-3-sulfanylpropanoyl fluoride

2-methyl-3-sulfanylpropanoyl fluoride (PubChem CID 163866917) has the molecular formula C4H7FOS and a molecular weight of 122.16 g/mol. Its IUPAC name is 2-methyl-3-sulfanylpropanoyl fluoride.

Molecular Properties

Compound Name2-methyl-3-sulfanylpropanoyl fluoride
PubChem CID163866917
Molecular FormulaC4H7FOS
Molecular Weight122.16 g/mol
Exact Mass122.02
IUPAC Name2-methyl-3-sulfanylpropanoyl fluoride
SMILESCC(CS)C(=O)F
InChIInChI=1S/C4H7FOS/c1-3(2-7)4(5)6/h3,7H,2H2,1H3
InChIKeyPHLJJKBKHZOIEC-UHFFFAOYSA-N
XLogP1.05
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-3-sulfanylpropanamide
CID 13075016
(2S)-2-(propan-2-ylamino)-3-sulfanylpropanethioic S-acid
CID 88817715
[dimethyl-(2-methyl-3-sulfanylpropanoyl)oxystannyl] 2-methyl-3-sulfanylpropanoate
CID 139617493
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701
(2R)-2-methyl-N-[(2S)-3-oxo-1-sulfanylbutan-2-yl]-3-sulfanylpropanamide
CID 88891450
2,2-bis(hydroxymethyl)propane-1,3-diol;2-methyl-3-sulfanylpropanoic acid
CID 159577471
tert-butyl (2S)-2-methyl-3-sulfanylpropanoate
CID 22860483
(2R)-2-(silylamino)-3-sulfanylpropanoic acid
CID 175735722
1-(2-methyl-3-sulfanylpropanoyl)oxypropyl 2-methyl-3-sulfanylpropanoate
CID 141087939
(2S)-N-methyl-2-(methylamino)-3-sulfanylpropanamide
CID 88724377
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
N-(1-amino-1-oxopropan-2-yl)-2-methyl-3-sulfanylpropanamide
CID 176992458

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylpropanoyl fluoride?
The IUPAC name of 2-methyl-3-sulfanylpropanoyl fluoride (CID 163866917) is 2-methyl-3-sulfanylpropanoyl fluoride.
What is the SMILES notation for 2-methyl-3-sulfanylpropanoyl fluoride?
The canonical SMILES for 2-methyl-3-sulfanylpropanoyl fluoride is CC(CS)C(=O)F.
What is the InChIKey of 2-methyl-3-sulfanylpropanoyl fluoride?
The InChIKey is PHLJJKBKHZOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7FOS/c1-3(2-7)4(5)6/h3,7H,2H2,1H3.
What are the key properties of 2-methyl-3-sulfanylpropanoyl fluoride?
2-methyl-3-sulfanylpropanoyl fluoride has a molecular weight of 122.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylpropanoyl fluoride is sourced from PubChem (CID 163866917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).