2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol

C8H20N2O2S2 — CID 13051961

IUPAC2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol
SMILESNC(CO)CCSSCCC(N)CO
InChIInChI=1S/C8H20N2O2S2/c9-7(5-11)1-3-13-14-4-2-8(10)6-12/h7-8,11-12H,1-6,9-10H2
InChIKeyXMKXFGXFVOCWRK-UHFFFAOYSA-N
MW240.39 g/mol
LogP-0.21
Rot. Bonds9

About 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol

2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol (PubChem CID 13051961) has the molecular formula C8H20N2O2S2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol
PubChem CID13051961
Molecular FormulaC8H20N2O2S2
Molecular Weight240.39 g/mol
Exact Mass240.10
IUPAC Name2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol
SMILESNC(CO)CCSSCCC(N)CO
InChIInChI=1S/C8H20N2O2S2/c9-7(5-11)1-3-13-14-4-2-8(10)6-12/h7-8,11-12H,1-6,9-10H2
InChIKeyXMKXFGXFVOCWRK-UHFFFAOYSA-N
XLogP-0.21
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol?
The IUPAC name of 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol (CID 13051961) is 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol is NC(CO)CCSSCCC(N)CO.
What is the InChIKey of 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol?
The InChIKey is XMKXFGXFVOCWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2S2/c9-7(5-11)1-3-13-14-4-2-8(10)6-12/h7-8,11-12H,1-6,9-10H2.
What are the key properties of 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol?
2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol has a molecular weight of 240.39 g/mol, XLogP of -0.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(3-amino-4-hydroxybutyl)disulfanyl]butan-1-ol is sourced from PubChem (CID 13051961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).