3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol

C9H22N2S2 — CID 87063863

IUPAC3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol
SMILESNCCCN(CCCS)CCCS
InChIInChI=1S/C9H22N2S2/c10-4-1-5-11(6-2-8-12)7-3-9-13/h12-13H,1-10H2
InChIKeyKXNFLVAXLPQGRL-UHFFFAOYSA-N
MW222.42 g/mol
LogP1.28
Rot. Bonds9

About 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol

3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol (PubChem CID 87063863) has the molecular formula C9H22N2S2 and a molecular weight of 222.42 g/mol. Its IUPAC name is 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol.

Molecular Properties

Compound Name3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol
PubChem CID87063863
Molecular FormulaC9H22N2S2
Molecular Weight222.42 g/mol
Exact Mass222.12
IUPAC Name3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol
SMILESNCCCN(CCCS)CCCS
InChIInChI=1S/C9H22N2S2/c10-4-1-5-11(6-2-8-12)7-3-9-13/h12-13H,1-10H2
InChIKeyKXNFLVAXLPQGRL-UHFFFAOYSA-N
XLogP1.28
TPSA29.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol?
The IUPAC name of 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol (CID 87063863) is 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol.
What is the SMILES notation for 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol?
The canonical SMILES for 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol is NCCCN(CCCS)CCCS.
What is the InChIKey of 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol?
The InChIKey is KXNFLVAXLPQGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S2/c10-4-1-5-11(6-2-8-12)7-3-9-13/h12-13H,1-10H2.
What are the key properties of 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol?
3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol has a molecular weight of 222.42 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-aminopropyl(3-sulfanylpropyl)amino]propane-1-thiol is sourced from PubChem (CID 87063863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).