tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate

C12H22INO4S — CID 168903225

IUPACtert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
SMILESCC(OSOI)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22INO4S/c1-9(17-19-18-13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyNROQYRVVUWFKDH-UHFFFAOYSA-N
MW403.28 g/mol
LogP3.97
Rot. Bonds4

About tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate

tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate (PubChem CID 168903225) has the molecular formula C12H22INO4S and a molecular weight of 403.28 g/mol. Its IUPAC name is tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
PubChem CID168903225
Molecular FormulaC12H22INO4S
Molecular Weight403.28 g/mol
Exact Mass403.03
IUPAC Nametert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
SMILESCC(OSOI)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H22INO4S/c1-9(17-19-18-13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyNROQYRVVUWFKDH-UHFFFAOYSA-N
XLogP3.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
methyl-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phosphinous acid
CID 142458363
tert-butyl 4-(1-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 23282886
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate;2-methylpropane
CID 142509298
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid
CID 18670259
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate
CID 142509299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate (CID 168903225) is tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate is CC(OSOI)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate?
The InChIKey is NROQYRVVUWFKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22INO4S/c1-9(17-19-18-13)10-5-7-14(8-6-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate?
tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate has a molecular weight of 403.28 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 168903225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).