3,3-difluoro-2-sulfanylpropanoyl chloride

C3H3ClF2OS — CID 88524148

IUPAC3,3-difluoro-2-sulfanylpropanoyl chloride
SMILESO=C(Cl)C(S)C(F)F
InChIInChI=1S/C3H3ClF2OS/c4-2(7)1(8)3(5)6/h1,3,8H
InChIKeyCMEYHBVVWCYIAD-UHFFFAOYSA-N
MW160.57 g/mol
LogP1.32
Rot. Bonds2

About 3,3-difluoro-2-sulfanylpropanoyl chloride

3,3-difluoro-2-sulfanylpropanoyl chloride (PubChem CID 88524148) has the molecular formula C3H3ClF2OS and a molecular weight of 160.57 g/mol. Its IUPAC name is 3,3-difluoro-2-sulfanylpropanoyl chloride.

Molecular Properties

Compound Name3,3-difluoro-2-sulfanylpropanoyl chloride
PubChem CID88524148
Molecular FormulaC3H3ClF2OS
Molecular Weight160.57 g/mol
Exact Mass159.96
IUPAC Name3,3-difluoro-2-sulfanylpropanoyl chloride
SMILESO=C(Cl)C(S)C(F)F
InChIInChI=1S/C3H3ClF2OS/c4-2(7)1(8)3(5)6/h1,3,8H
InChIKeyCMEYHBVVWCYIAD-UHFFFAOYSA-N
XLogP1.32
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.57
LogP ≤ 51.32
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'}

Analyze 3,3-difluoro-2-sulfanylpropanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-sulfanylpropanoyl chloride?
The IUPAC name of 3,3-difluoro-2-sulfanylpropanoyl chloride (CID 88524148) is 3,3-difluoro-2-sulfanylpropanoyl chloride.
What is the SMILES notation for 3,3-difluoro-2-sulfanylpropanoyl chloride?
The canonical SMILES for 3,3-difluoro-2-sulfanylpropanoyl chloride is O=C(Cl)C(S)C(F)F.
What is the InChIKey of 3,3-difluoro-2-sulfanylpropanoyl chloride?
The InChIKey is CMEYHBVVWCYIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3ClF2OS/c4-2(7)1(8)3(5)6/h1,3,8H.
What are the key properties of 3,3-difluoro-2-sulfanylpropanoyl chloride?
3,3-difluoro-2-sulfanylpropanoyl chloride has a molecular weight of 160.57 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-sulfanylpropanoyl chloride is sourced from PubChem (CID 88524148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).