1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one

C8H9F2NOS — CID 54329898

IUPAC1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one
SMILESO=c1cc(S)ccn1C(CF)CF
InChIInChI=1S/C8H9F2NOS/c9-4-6(5-10)11-2-1-7(13)3-8(11)12/h1-3,6,13H,4-5H2
InChIKeySXPGMDWJXVPLRL-UHFFFAOYSA-N
MW205.23 g/mol
LogP1.62
Rot. Bonds3

About 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one

1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one (PubChem CID 54329898) has the molecular formula C8H9F2NOS and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one.

Molecular Properties

Compound Name1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one
PubChem CID54329898
Molecular FormulaC8H9F2NOS
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one
SMILESO=c1cc(S)ccn1C(CF)CF
InChIInChI=1S/C8H9F2NOS/c9-4-6(5-10)11-2-1-7(13)3-8(11)12/h1-3,6,13H,4-5H2
InChIKeySXPGMDWJXVPLRL-UHFFFAOYSA-N
XLogP1.62
TPSA22.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one?
The IUPAC name of 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one (CID 54329898) is 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one.
What is the SMILES notation for 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one?
The canonical SMILES for 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one is O=c1cc(S)ccn1C(CF)CF.
What is the InChIKey of 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one?
The InChIKey is SXPGMDWJXVPLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NOS/c9-4-6(5-10)11-2-1-7(13)3-8(11)12/h1-3,6,13H,4-5H2.
What are the key properties of 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one?
1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one has a molecular weight of 205.23 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-difluoropropan-2-yl)-4-sulfanylpyridin-2-one is sourced from PubChem (CID 54329898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).