(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane

C8H14N6O2S — CID 101049921

IUPAC(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane
SMILESCO[C@H]1CS[C@@H]([C@@H](CN=[N+]=[N-])OC)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C8H14N6O2S/c1-15-5(3-11-13-9)8-7(12-14-10)6(16-2)4-17-8/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m1/s1
InChIKeyOZFUHZCQLIYGRR-KVPKETBZSA-N
MW258.31 g/mol
LogP2.12
Rot. Bonds6

About (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane

(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane (PubChem CID 101049921) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane.

Molecular Properties

Compound Name(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane
PubChem CID101049921
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane
SMILESCO[C@H]1CS[C@@H]([C@@H](CN=[N+]=[N-])OC)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C8H14N6O2S/c1-15-5(3-11-13-9)8-7(12-14-10)6(16-2)4-17-8/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m1/s1
InChIKeyOZFUHZCQLIYGRR-KVPKETBZSA-N
XLogP2.12
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane?
The IUPAC name of (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane (CID 101049921) is (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane.
What is the SMILES notation for (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane?
The canonical SMILES for (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane is CO[C@H]1CS[C@@H]([C@@H](CN=[N+]=[N-])OC)[C@H]1N=[N+]=[N-].
What is the InChIKey of (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane?
The InChIKey is OZFUHZCQLIYGRR-KVPKETBZSA-N. The full InChI is InChI=1S/C8H14N6O2S/c1-15-5(3-11-13-9)8-7(12-14-10)6(16-2)4-17-8/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8+/m1/s1.
What are the key properties of (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane?
(2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane has a molecular weight of 258.31 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3-azido-2-[(1R)-2-azido-1-methoxyethyl]-4-methoxythiolane is sourced from PubChem (CID 101049921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).