2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine

C9H25N3S4 — CID 165056496

IUPAC2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine
SMILES[2H]C(CN)SSC([2H])CN.[2H]C([2H])(CC)SSC([2H])([2H])CN
InChIInChI=1S/C5H13NS2.C4H12N2S2/c1-2-4-7-8-5-3-6;5-1-3-7-8-4-2-6/h2-6H2,1H3;1-6H2/i4D2,5D2;3D,4D
InChIKeyQNAHIZXBFYDRHH-NMRTWLIZSA-N
MW309.62 g/mol
LogP2.02
Rot. Bonds10

About 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine

2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine (PubChem CID 165056496) has the molecular formula C9H25N3S4 and a molecular weight of 309.62 g/mol. Its IUPAC name is 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine.

Molecular Properties

Compound Name2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine
PubChem CID165056496
Molecular FormulaC9H25N3S4
Molecular Weight309.62 g/mol
Exact Mass309.13
IUPAC Name2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine
SMILES[2H]C(CN)SSC([2H])CN.[2H]C([2H])(CC)SSC([2H])([2H])CN
InChIInChI=1S/C5H13NS2.C4H12N2S2/c1-2-4-7-8-5-3-6;5-1-3-7-8-4-2-6/h2-6H2,1H3;1-6H2/i4D2,5D2;3D,4D
InChIKeyQNAHIZXBFYDRHH-NMRTWLIZSA-N
XLogP2.02
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine?
The IUPAC name of 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine (CID 165056496) is 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine.
What is the SMILES notation for 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine?
The canonical SMILES for 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine is [2H]C(CN)SSC([2H])CN.[2H]C([2H])(CC)SSC([2H])([2H])CN.
What is the InChIKey of 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine?
The InChIKey is QNAHIZXBFYDRHH-NMRTWLIZSA-N. The full InChI is InChI=1S/C5H13NS2.C4H12N2S2/c1-2-4-7-8-5-3-6;5-1-3-7-8-4-2-6/h2-6H2,1H3;1-6H2/i4D2,5D2;3D,4D.
What are the key properties of 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine?
2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine has a molecular weight of 309.62 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1-deuterioethyl)disulfanyl]-2-deuterioethanamine;2,2-dideuterio-2-(1,1-dideuteriopropyldisulfanyl)ethanamine is sourced from PubChem (CID 165056496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).