3,3-difluoro-N-sulfanylprop-2-enamide

C3H3F2NOS — CID 126621002

IUPAC3,3-difluoro-N-sulfanylprop-2-enamide
SMILESO=C(C=C(F)F)NS
InChIInChI=1S/C3H3F2NOS/c4-2(5)1-3(7)6-8/h1,8H,(H,6,7)
InChIKeyQXICVHUOENHMGH-UHFFFAOYSA-N
MW139.13 g/mol
LogP0.73
Rot. Bonds1

About 3,3-difluoro-N-sulfanylprop-2-enamide

3,3-difluoro-N-sulfanylprop-2-enamide (PubChem CID 126621002) has the molecular formula C3H3F2NOS and a molecular weight of 139.13 g/mol. Its IUPAC name is 3,3-difluoro-N-sulfanylprop-2-enamide.

Molecular Properties

Compound Name3,3-difluoro-N-sulfanylprop-2-enamide
PubChem CID126621002
Molecular FormulaC3H3F2NOS
Molecular Weight139.13 g/mol
Exact Mass138.99
IUPAC Name3,3-difluoro-N-sulfanylprop-2-enamide
SMILESO=C(C=C(F)F)NS
InChIInChI=1S/C3H3F2NOS/c4-2(5)1-3(7)6-8/h1,8H,(H,6,7)
InChIKeyQXICVHUOENHMGH-UHFFFAOYSA-N
XLogP0.73
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-sulfanylprop-2-enamide?
The IUPAC name of 3,3-difluoro-N-sulfanylprop-2-enamide (CID 126621002) is 3,3-difluoro-N-sulfanylprop-2-enamide.
What is the SMILES notation for 3,3-difluoro-N-sulfanylprop-2-enamide?
The canonical SMILES for 3,3-difluoro-N-sulfanylprop-2-enamide is O=C(C=C(F)F)NS.
What is the InChIKey of 3,3-difluoro-N-sulfanylprop-2-enamide?
The InChIKey is QXICVHUOENHMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F2NOS/c4-2(5)1-3(7)6-8/h1,8H,(H,6,7).
What are the key properties of 3,3-difluoro-N-sulfanylprop-2-enamide?
3,3-difluoro-N-sulfanylprop-2-enamide has a molecular weight of 139.13 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-sulfanylprop-2-enamide is sourced from PubChem (CID 126621002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).