[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite

C9H12F2IN3OS — CID 166122153

IUPAC[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite
SMILESCC1CN(SI)CC(c2cnn(C(F)F)c2)O1
InChIInChI=1S/C9H12F2IN3OS/c1-6-3-14(17-12)5-8(16-6)7-2-13-15(4-7)9(10)11/h2,4,6,8-9H,3,5H2,1H3
InChIKeyBSAPKSWNBYVZDL-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.04
Rot. Bonds3

About [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite

[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite (PubChem CID 166122153) has the molecular formula C9H12F2IN3OS and a molecular weight of 375.18 g/mol. Its IUPAC name is [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite.

Molecular Properties

Compound Name[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite
PubChem CID166122153
Molecular FormulaC9H12F2IN3OS
Molecular Weight375.18 g/mol
Exact Mass374.97
IUPAC Name[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite
SMILESCC1CN(SI)CC(c2cnn(C(F)F)c2)O1
InChIInChI=1S/C9H12F2IN3OS/c1-6-3-14(17-12)5-8(16-6)7-2-13-15(4-7)9(10)11/h2,4,6,8-9H,3,5H2,1H3
InChIKeyBSAPKSWNBYVZDL-UHFFFAOYSA-N
XLogP3.04
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite?
The IUPAC name of [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite (CID 166122153) is [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite.
What is the SMILES notation for [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite?
The canonical SMILES for [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite is CC1CN(SI)CC(c2cnn(C(F)F)c2)O1.
What is the InChIKey of [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite?
The InChIKey is BSAPKSWNBYVZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2IN3OS/c1-6-3-14(17-12)5-8(16-6)7-2-13-15(4-7)9(10)11/h2,4,6,8-9H,3,5H2,1H3.
What are the key properties of [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite?
[2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite has a molecular weight of 375.18 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl] thiohypoiodite is sourced from PubChem (CID 166122153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).