4-[(disulfanylamino)methyl]azepan-4-ol

C7H16N2OS2 — CID 123826289

IUPAC4-[(disulfanylamino)methyl]azepan-4-ol
SMILESOC1(CNSS)CCCNCC1
InChIInChI=1S/C7H16N2OS2/c10-7(6-9-12-11)2-1-4-8-5-3-7/h8-11H,1-6H2
InChIKeySAUBQPYLOBAVIO-UHFFFAOYSA-N
MW208.35 g/mol
LogP0.57
Rot. Bonds3

About 4-[(disulfanylamino)methyl]azepan-4-ol

4-[(disulfanylamino)methyl]azepan-4-ol (PubChem CID 123826289) has the molecular formula C7H16N2OS2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 4-[(disulfanylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(disulfanylamino)methyl]azepan-4-ol
PubChem CID123826289
Molecular FormulaC7H16N2OS2
Molecular Weight208.35 g/mol
Exact Mass208.07
IUPAC Name4-[(disulfanylamino)methyl]azepan-4-ol
SMILESOC1(CNSS)CCCNCC1
InChIInChI=1S/C7H16N2OS2/c10-7(6-9-12-11)2-1-4-8-5-3-7/h8-11H,1-6H2
InChIKeySAUBQPYLOBAVIO-UHFFFAOYSA-N
XLogP0.57
TPSA44.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(disulfanylamino)methyl]azepan-4-ol?
The IUPAC name of 4-[(disulfanylamino)methyl]azepan-4-ol (CID 123826289) is 4-[(disulfanylamino)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(disulfanylamino)methyl]azepan-4-ol?
The canonical SMILES for 4-[(disulfanylamino)methyl]azepan-4-ol is OC1(CNSS)CCCNCC1.
What is the InChIKey of 4-[(disulfanylamino)methyl]azepan-4-ol?
The InChIKey is SAUBQPYLOBAVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS2/c10-7(6-9-12-11)2-1-4-8-5-3-7/h8-11H,1-6H2.
What are the key properties of 4-[(disulfanylamino)methyl]azepan-4-ol?
4-[(disulfanylamino)methyl]azepan-4-ol has a molecular weight of 208.35 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(disulfanylamino)methyl]azepan-4-ol is sourced from PubChem (CID 123826289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).