2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol

C13H30N2O2S2 — CID 13051965

IUPAC2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCCCCCSCCC(N)CO
InChIInChI=1S/C13H30N2O2S2/c14-12(10-16)4-8-18-6-2-1-3-7-19-9-5-13(15)11-17/h12-13,16-17H,1-11,14-15H2
InChIKeyUOERKJJMSBILOA-UHFFFAOYSA-N
MW310.53 g/mol
LogP1.04
Rot. Bonds14

About 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol

2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol (PubChem CID 13051965) has the molecular formula C13H30N2O2S2 and a molecular weight of 310.53 g/mol. Its IUPAC name is 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol
PubChem CID13051965
Molecular FormulaC13H30N2O2S2
Molecular Weight310.53 g/mol
Exact Mass310.17
IUPAC Name2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCCCCCSCCC(N)CO
InChIInChI=1S/C13H30N2O2S2/c14-12(10-16)4-8-18-6-2-1-3-7-19-9-5-13(15)11-17/h12-13,16-17H,1-11,14-15H2
InChIKeyUOERKJJMSBILOA-UHFFFAOYSA-N
XLogP1.04
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol?
The IUPAC name of 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol (CID 13051965) is 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol is NC(CO)CCSCCCCCSCCC(N)CO.
What is the InChIKey of 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol?
The InChIKey is UOERKJJMSBILOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O2S2/c14-12(10-16)4-8-18-6-2-1-3-7-19-9-5-13(15)11-17/h12-13,16-17H,1-11,14-15H2.
What are the key properties of 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol?
2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol has a molecular weight of 310.53 g/mol, XLogP of 1.04, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-(3-amino-4-hydroxybutyl)sulfanylpentylsulfanyl]butan-1-ol is sourced from PubChem (CID 13051965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).