2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol

C14H32N2O2S2 — CID 3052363

IUPAC2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCCCCCCSCCC(N)CO
InChIInChI=1S/C14H32N2O2S2/c15-13(11-17)5-9-19-7-3-1-2-4-8-20-10-6-14(16)12-18/h13-14,17-18H,1-12,15-16H2
InChIKeyVSGJBAQNKMPHCI-UHFFFAOYSA-N
MW324.56 g/mol
LogP1.43
Rot. Bonds15

About 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol

2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol (PubChem CID 3052363) has the molecular formula C14H32N2O2S2 and a molecular weight of 324.56 g/mol. Its IUPAC name is 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol
PubChem CID3052363
Molecular FormulaC14H32N2O2S2
Molecular Weight324.56 g/mol
Exact Mass324.19
IUPAC Name2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol
SMILESNC(CO)CCSCCCCCCSCCC(N)CO
InChIInChI=1S/C14H32N2O2S2/c15-13(11-17)5-9-19-7-3-1-2-4-8-20-10-6-14(16)12-18/h13-14,17-18H,1-12,15-16H2
InChIKeyVSGJBAQNKMPHCI-UHFFFAOYSA-N
XLogP1.43
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 51.43
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-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol?
The IUPAC name of 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol (CID 3052363) is 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol is NC(CO)CCSCCCCCCSCCC(N)CO.
What is the InChIKey of 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol?
The InChIKey is VSGJBAQNKMPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O2S2/c15-13(11-17)5-9-19-7-3-1-2-4-8-20-10-6-14(16)12-18/h13-14,17-18H,1-12,15-16H2.
What are the key properties of 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol?
2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol has a molecular weight of 324.56 g/mol, XLogP of 1.43, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[6-(3-amino-4-hydroxybutyl)sulfanylhexylsulfanyl]butan-1-ol is sourced from PubChem (CID 3052363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).