amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate

C8H18N8O4S4 — CID 174363181

IUPACamino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate
SMILES[N-]=[N+]=NC(CCS(=O)ON)CSSCC(CCS(=O)ON)N=[N+]=[N-]
InChIInChI=1S/C8H18N8O4S4/c9-15-13-7(1-3-23(17)19-11)5-21-22-6-8(14-16-10)2-4-24(18)20-12/h7-8H,1-6,11-12H2
InChIKeyAXCYAQZJCBWIMD-UHFFFAOYSA-N
MW418.55 g/mol
LogP1.61
Rot. Bonds15

About amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate

amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate (PubChem CID 174363181) has the molecular formula C8H18N8O4S4 and a molecular weight of 418.55 g/mol. Its IUPAC name is amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate.

Molecular Properties

Compound Nameamino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate
PubChem CID174363181
Molecular FormulaC8H18N8O4S4
Molecular Weight418.55 g/mol
Exact Mass418.03
IUPAC Nameamino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate
SMILES[N-]=[N+]=NC(CCS(=O)ON)CSSCC(CCS(=O)ON)N=[N+]=[N-]
InChIInChI=1S/C8H18N8O4S4/c9-15-13-7(1-3-23(17)19-11)5-21-22-6-8(14-16-10)2-4-24(18)20-12/h7-8H,1-6,11-12H2
InChIKeyAXCYAQZJCBWIMD-UHFFFAOYSA-N
XLogP1.61
TPSA202.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-azido-4-[[(2R)-2-azido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284666
disodium;(2S,3S)-2,3-diazido-4-[2-[[(2S,3S)-2,3-diazido-4-sulfinatobutyl]disulfanyl]ethyldisulfanyl]butane-1-sulfinate
CID 140807799
(2R,3R)-2,3-diazido-4-[[(2R,3R)-2,3-diazido-4-sulfinobutyl]disulfanyl]butane-1-sulfinic acid
CID 121284669
(2R,3R)-3-amino-4-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358069
3-azidopentane
CID 19966832
(2R,3R)-3-amino-4-[2-[[(2R,3R)-3-amino-2-azido-4-sulfinobutyl]disulfanyl]ethyldisulfanyl]-2-azidobutane-1-sulfinic acid
CID 130358081
2-(2-azido-3-tert-butylsulfanylpropyl)sulfanyl-2-methylpropane
CID 71669757
3-azidopentanedioic acid
CID 150148119
2-azido-4-methylsulfanylbutan-1-ol
CID 130004794
6-azidodecanamide
CID 175969614
prop-2-enyl 3-azido-7-oxododec-11-enoate
CID 11208606
acetyl 2-azidobutanoate
CID 75409795

Frequently Asked Questions

What is the IUPAC name of amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate?
The IUPAC name of amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate (CID 174363181) is amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate.
What is the SMILES notation for amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate?
The canonical SMILES for amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate is [N-]=[N+]=NC(CCS(=O)ON)CSSCC(CCS(=O)ON)N=[N+]=[N-].
What is the InChIKey of amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate?
The InChIKey is AXCYAQZJCBWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N8O4S4/c9-15-13-7(1-3-23(17)19-11)5-21-22-6-8(14-16-10)2-4-24(18)20-12/h7-8H,1-6,11-12H2.
What are the key properties of amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate?
amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate has a molecular weight of 418.55 g/mol, XLogP of 1.61, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[(4-aminooxysulfinyl-2-azidobutyl)disulfanyl]-3-azidobutane-1-sulfinate is sourced from PubChem (CID 174363181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).