5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite

C16H30INO5S — CID 145127283

IUPAC5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite
SMILESCC(C)(C)C(C=O)NC(=O)COCCCOCCCCCOSI
InChIInChI=1S/C16H30INO5S/c1-16(2,3)14(12-19)18-15(20)13-22-10-7-9-21-8-5-4-6-11-23-24-17/h12,14H,4-11,13H2,1-3H3,(H,18,20)
InChIKeyOJDKFYKDHISHLZ-UHFFFAOYSA-N
MW475.39 g/mol
LogP3.32
Rot. Bonds15

About 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite

5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite (PubChem CID 145127283) has the molecular formula C16H30INO5S and a molecular weight of 475.39 g/mol. Its IUPAC name is 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite.

Molecular Properties

Compound Name5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite
PubChem CID145127283
Molecular FormulaC16H30INO5S
Molecular Weight475.39 g/mol
Exact Mass475.09
IUPAC Name5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite
SMILESCC(C)(C)C(C=O)NC(=O)COCCCOCCCCCOSI
InChIInChI=1S/C16H30INO5S/c1-16(2,3)14(12-19)18-15(20)13-22-10-7-9-21-8-5-4-6-11-23-24-17/h12,14H,4-11,13H2,1-3H3,(H,18,20)
InChIKeyOJDKFYKDHISHLZ-UHFFFAOYSA-N
XLogP3.32
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3,3-dimethyl-1-oxobutan-2-yl)-2-(2-prop-2-ynoxyethoxy)acetamide
CID 163291725
5-[2-[3-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-3-oxopropoxy]ethoxy]pentoxy thiohypoiodite;1-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142390066
2-[3-(3-hydroxypropoxy)propoxy]-N-propan-2-ylacetamide
CID 146521578
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S)-3,3-dimethylbutan-2-yl]acetamide
CID 175808420
2-decoxy-N-(1-hydroxyethyl)acetamide
CID 88812152
N-iodo-2-[4-(3-methoxypropoxy)butoxy]acetamide
CID 148676433
[3-[[(2R)-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 87561975
N-(3,3-dimethyl-1-oxobutan-2-yl)-1-fluorocyclopropane-1-carboxamide
CID 162747705
N-tert-butyl-2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]acetamide
CID 138656709
2-[2-[2-oxo-2-(propan-2-ylamino)ethoxy]ethoxy]-N-propan-2-ylacetamide
CID 166950643
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[2-[2-[2-[2-[[2-oxo-4-phenylmethoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-8-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 174319920
2,2,2-trifluoro-N-[(2R)-3-methyl-3-[4-[2-oxo-2-[[(3R)-2,2,4-trimethylpentan-3-yl]amino]ethoxy]butoxy]butan-2-yl]acetamide
CID 169193257

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite?
The IUPAC name of 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite (CID 145127283) is 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite.
What is the SMILES notation for 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite?
The canonical SMILES for 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite is CC(C)(C)C(C=O)NC(=O)COCCCOCCCCCOSI.
What is the InChIKey of 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite?
The InChIKey is OJDKFYKDHISHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30INO5S/c1-16(2,3)14(12-19)18-15(20)13-22-10-7-9-21-8-5-4-6-11-23-24-17/h12,14H,4-11,13H2,1-3H3,(H,18,20).
What are the key properties of 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite?
5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite has a molecular weight of 475.39 g/mol, XLogP of 3.32, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[(3,3-dimethyl-1-oxobutan-2-yl)amino]-2-oxoethoxy]propoxy]pentoxy thiohypoiodite is sourced from PubChem (CID 145127283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).