4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol

C12H28N2S2 — CID 87063719

IUPAC4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol
SMILESNCCCCN(CCCCS)CCCCS
InChIInChI=1S/C12H28N2S2/c13-7-1-2-8-14(9-3-5-11-15)10-4-6-12-16/h15-16H,1-13H2
InChIKeyZYIXQJSEPIJZRV-UHFFFAOYSA-N
MW264.50 g/mol
LogP2.45
Rot. Bonds12

About 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol

4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol (PubChem CID 87063719) has the molecular formula C12H28N2S2 and a molecular weight of 264.50 g/mol. Its IUPAC name is 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol.

Molecular Properties

Compound Name4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol
PubChem CID87063719
Molecular FormulaC12H28N2S2
Molecular Weight264.50 g/mol
Exact Mass264.17
IUPAC Name4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol
SMILESNCCCCN(CCCCS)CCCCS
InChIInChI=1S/C12H28N2S2/c13-7-1-2-8-14(9-3-5-11-15)10-4-6-12-16/h15-16H,1-13H2
InChIKeyZYIXQJSEPIJZRV-UHFFFAOYSA-N
XLogP2.45
TPSA29.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol?
The IUPAC name of 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol (CID 87063719) is 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol.
What is the SMILES notation for 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol?
The canonical SMILES for 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol is NCCCCN(CCCCS)CCCCS.
What is the InChIKey of 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol?
The InChIKey is ZYIXQJSEPIJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S2/c13-7-1-2-8-14(9-3-5-11-15)10-4-6-12-16/h15-16H,1-13H2.
What are the key properties of 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol?
4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol has a molecular weight of 264.50 g/mol, XLogP of 2.45, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-aminobutyl(4-sulfanylbutyl)amino]butane-1-thiol is sourced from PubChem (CID 87063719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).