[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite

C12H13Cl2FN2O2S — CID 156722744

IUPAC[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite
SMILESNC(=O)C1CNCCC1c1cc(Cl)c(Cl)cc1OSF
InChIInChI=1S/C12H13Cl2FN2O2S/c13-9-3-7(11(19-20-15)4-10(9)14)6-1-2-17-5-8(6)12(16)18/h3-4,6,8,17H,1-2,5H2,(H2,16,18)
InChIKeyKAQMOQZERPRSTC-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.08
Rot. Bonds4

About [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite

[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite (PubChem CID 156722744) has the molecular formula C12H13Cl2FN2O2S and a molecular weight of 339.22 g/mol. Its IUPAC name is [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite.

Molecular Properties

Compound Name[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite
PubChem CID156722744
Molecular FormulaC12H13Cl2FN2O2S
Molecular Weight339.22 g/mol
Exact Mass338.01
IUPAC Name[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite
SMILESNC(=O)C1CNCCC1c1cc(Cl)c(Cl)cc1OSF
InChIInChI=1S/C12H13Cl2FN2O2S/c13-9-3-7(11(19-20-15)4-10(9)14)6-1-2-17-5-8(6)12(16)18/h3-4,6,8,17H,1-2,5H2,(H2,16,18)
InChIKeyKAQMOQZERPRSTC-UHFFFAOYSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite?
The IUPAC name of [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite (CID 156722744) is [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite.
What is the SMILES notation for [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite?
The canonical SMILES for [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite is NC(=O)C1CNCCC1c1cc(Cl)c(Cl)cc1OSF.
What is the InChIKey of [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite?
The InChIKey is KAQMOQZERPRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FN2O2S/c13-9-3-7(11(19-20-15)4-10(9)14)6-1-2-17-5-8(6)12(16)18/h3-4,6,8,17H,1-2,5H2,(H2,16,18).
What are the key properties of [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite?
[2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite has a molecular weight of 339.22 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-carbamoylpiperidin-4-yl)-4,5-dichlorophenoxy] thiohypofluorite is sourced from PubChem (CID 156722744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).