[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite

C9H17IN2O2S2 — CID 88927393

IUPAC[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite
SMILESCOC(C)C(=O)N1CCC(NSSI)CC1
InChIInChI=1S/C9H17IN2O2S2/c1-7(14-2)9(13)12-5-3-8(4-6-12)11-16-15-10/h7-8,11H,3-6H2,1-2H3
InChIKeyZLQRLVZEDARFPD-UHFFFAOYSA-N
MW376.29 g/mol
LogP2.25
Rot. Bonds5

About [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite

[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite (PubChem CID 88927393) has the molecular formula C9H17IN2O2S2 and a molecular weight of 376.29 g/mol. Its IUPAC name is [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite.

Molecular Properties

Compound Name[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite
PubChem CID88927393
Molecular FormulaC9H17IN2O2S2
Molecular Weight376.29 g/mol
Exact Mass375.98
IUPAC Name[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite
SMILESCOC(C)C(=O)N1CCC(NSSI)CC1
InChIInChI=1S/C9H17IN2O2S2/c1-7(14-2)9(13)12-5-3-8(4-6-12)11-16-15-10/h7-8,11H,3-6H2,1-2H3
InChIKeyZLQRLVZEDARFPD-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 77474038
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methoxypropan-1-one
CID 115737084
N-(1-acetylpiperidin-4-yl)-2-methoxypropanamide
CID 47308595
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
1-(3-ethylpyrrolidin-1-yl)-2-methoxypropan-1-one
CID 115686899
2-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119563255
2-methoxy-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 112703555
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
2-methoxy-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 112686300
2-methyl-1-[4-(propan-2-ylamino)piperidin-1-yl]propan-1-one
CID 43747822
2-methoxy-1-(2-methylazetidin-1-yl)propan-1-one
CID 130709295
1-(3-fluoropiperidin-1-yl)-2-methoxypropan-1-one
CID 164659441

Frequently Asked Questions

What is the IUPAC name of [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite?
The IUPAC name of [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite (CID 88927393) is [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite.
What is the SMILES notation for [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite?
The canonical SMILES for [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite is COC(C)C(=O)N1CCC(NSSI)CC1.
What is the InChIKey of [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite?
The InChIKey is ZLQRLVZEDARFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17IN2O2S2/c1-7(14-2)9(13)12-5-3-8(4-6-12)11-16-15-10/h7-8,11H,3-6H2,1-2H3.
What are the key properties of [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite?
[[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite has a molecular weight of 376.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-methoxypropanoyl)piperidin-4-yl]amino]sulfanyl thiohypoiodite is sourced from PubChem (CID 88927393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).