tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane

C13H28INO6S — CID 177228817

IUPACtert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NOCCOCCOCCOSI
InChIInChI=1S/C11H22INO6S.C2H6/c1-11(2,3)19-10(14)13-17-8-6-15-4-5-16-7-9-18-20-12;1-2/h4-9H2,1-3H3,(H,13,14);1-2H3
InChIKeyNNBLRBSOIPGBEI-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.52
Rot. Bonds11

About tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane

tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane (PubChem CID 177228817) has the molecular formula C13H28INO6S and a molecular weight of 453.34 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane
PubChem CID177228817
Molecular FormulaC13H28INO6S
Molecular Weight453.34 g/mol
Exact Mass453.07
IUPAC Nametert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NOCCOCCOCCOSI
InChIInChI=1S/C11H22INO6S.C2H6/c1-11(2,3)19-10(14)13-17-8-6-15-4-5-16-7-9-18-20-12;1-2/h4-9H2,1-3H3,(H,13,14);1-2H3
InChIKeyNNBLRBSOIPGBEI-UHFFFAOYSA-N
XLogP3.52
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]carbamate
CID 59981200
tert-butyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]propanoate
CID 91757752
tert-butyl N-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]carbamate
CID 134827749
tert-butyl N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]carbamate
CID 91809469
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 2-bromo-2-methylpropanoate
CID 86659550
tert-butyl N-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
CID 59658355
tert-butyl N-[2-[2-[2-[bis[3-(3-amino-3-methylbutoxy)-3-methylbutyl]amino]-2-oxoethoxy]ethoxy]ethoxy]carbamate;ethane
CID 145317467
2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]oxyethoxy]ethoxy]ethyl 4-oxopentanoate
CID 118135667
8-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethoxy]ethylamino]-8-oxooctanoic acid
CID 134514732
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-ethylamino]ethoxy]ethoxy]ethoxy]carbamate
CID 145317544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane (CID 177228817) is tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane is CC.CC(C)(C)OC(=O)NOCCOCCOCCOSI.
What is the InChIKey of tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane?
The InChIKey is NNBLRBSOIPGBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22INO6S.C2H6/c1-11(2,3)19-10(14)13-17-8-6-15-4-5-16-7-9-18-20-12;1-2/h4-9H2,1-3H3,(H,13,14);1-2H3.
What are the key properties of tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane?
tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane has a molecular weight of 453.34 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-iodosulfanyloxyethoxy)ethoxy]ethoxy]carbamate;ethane is sourced from PubChem (CID 177228817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).