tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate

C11H18F2INO4S — CID 143391200

IUPACtert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCOC1C(F)(F)COSI
InChIInChI=1S/C11H18F2INO4S/c1-10(2,3)19-9(16)15-7-4-5-17-8(7)11(12,13)6-18-20-14/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8?/m1/s1
InChIKeySEDDKCXERYOWPF-GVHYBUMESA-N
MW425.24 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate

tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate (PubChem CID 143391200) has the molecular formula C11H18F2INO4S and a molecular weight of 425.24 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate
PubChem CID143391200
Molecular FormulaC11H18F2INO4S
Molecular Weight425.24 g/mol
Exact Mass425.00
IUPAC Nametert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCOC1C(F)(F)COSI
InChIInChI=1S/C11H18F2INO4S/c1-10(2,3)19-9(16)15-7-4-5-17-8(7)11(12,13)6-18-20-14/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8?/m1/s1
InChIKeySEDDKCXERYOWPF-GVHYBUMESA-N
XLogP3.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
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

CID 57551918
CID 57551918
CID 175900925
CID 175900925
CID 23729625
CID 23729625
CID 23729626
CID 23729626
CID 162582795
CID 162582795
CID 143391196
CID 143391196
CID 130003706
CID 130003706
CID 130934257
CID 130934257
CID 131142792
CID 131142792

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate (CID 143391200) is tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCOC1C(F)(F)COSI.
What is the InChIKey of tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate?
The InChIKey is SEDDKCXERYOWPF-GVHYBUMESA-N. The full InChI is InChI=1S/C11H18F2INO4S/c1-10(2,3)19-9(16)15-7-4-5-17-8(7)11(12,13)6-18-20-14/h7-8H,4-6H2,1-3H3,(H,15,16)/t7-,8?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate?
tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate has a molecular weight of 425.24 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-(1,1-difluoro-2-iodosulfanyloxyethyl)oxolan-3-yl]carbamate is sourced from PubChem (CID 143391200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).