(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide

C8H14N6O4S — CID 11098243

IUPAC(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H](OC)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]
InChIInChI=1S/C8H14N6O4S/c1-17-5-3-19(15,16)4-6(18-2)8(12-14-10)7(5)11-13-9/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyGXTXIZFQKUDMFA-NGJRWZKOSA-N
MW290.31 g/mol
LogP0.80
Rot. Bonds4

About (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide

(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide (PubChem CID 11098243) has the molecular formula C8H14N6O4S and a molecular weight of 290.31 g/mol. Its IUPAC name is (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide
PubChem CID11098243
Molecular FormulaC8H14N6O4S
Molecular Weight290.31 g/mol
Exact Mass290.08
IUPAC Name(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H](OC)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-]
InChIInChI=1S/C8H14N6O4S/c1-17-5-3-19(15,16)4-6(18-2)8(12-14-10)7(5)11-13-9/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyGXTXIZFQKUDMFA-NGJRWZKOSA-N
XLogP0.80
TPSA150.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide?
The IUPAC name of (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide (CID 11098243) is (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide.
What is the SMILES notation for (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide?
The canonical SMILES for (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide is CO[C@@H]1CS(=O)(=O)C[C@@H](OC)[C@H](N=[N+]=[N-])[C@H]1N=[N+]=[N-].
What is the InChIKey of (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide?
The InChIKey is GXTXIZFQKUDMFA-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H14N6O4S/c1-17-5-3-19(15,16)4-6(18-2)8(12-14-10)7(5)11-13-9/h5-8H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide?
(3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide has a molecular weight of 290.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-4,5-diazido-3,6-dimethoxythiepane 1,1-dioxide is sourced from PubChem (CID 11098243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).