N'-[2-(disulfanyl)ethyl]propane-1,3-diamine

C5H14N2S2 — CID 3081097

IUPACN'-[2-(disulfanyl)ethyl]propane-1,3-diamine
SMILESNCCCNCCSS
InChIInChI=1S/C5H14N2S2/c6-2-1-3-7-4-5-9-8/h7-8H,1-6H2
InChIKeyGVSAYHGUYNABRI-UHFFFAOYSA-N
MW166.31 g/mol
LogP0.50
Rot. Bonds6

About N'-[2-(disulfanyl)ethyl]propane-1,3-diamine

N'-[2-(disulfanyl)ethyl]propane-1,3-diamine (PubChem CID 3081097) has the molecular formula C5H14N2S2 and a molecular weight of 166.31 g/mol. Its IUPAC name is N'-[2-(disulfanyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(disulfanyl)ethyl]propane-1,3-diamine
PubChem CID3081097
Molecular FormulaC5H14N2S2
Molecular Weight166.31 g/mol
Exact Mass166.06
IUPAC NameN'-[2-(disulfanyl)ethyl]propane-1,3-diamine
SMILESNCCCNCCSS
InChIInChI=1S/C5H14N2S2/c6-2-1-3-7-4-5-9-8/h7-8H,1-6H2
InChIKeyGVSAYHGUYNABRI-UHFFFAOYSA-N
XLogP0.50
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(disulfanyl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-[2-(disulfanyl)ethyl]propane-1,3-diamine (CID 3081097) is N'-[2-(disulfanyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(disulfanyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(disulfanyl)ethyl]propane-1,3-diamine is NCCCNCCSS.
What is the InChIKey of N'-[2-(disulfanyl)ethyl]propane-1,3-diamine?
The InChIKey is GVSAYHGUYNABRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2S2/c6-2-1-3-7-4-5-9-8/h7-8H,1-6H2.
What are the key properties of N'-[2-(disulfanyl)ethyl]propane-1,3-diamine?
N'-[2-(disulfanyl)ethyl]propane-1,3-diamine has a molecular weight of 166.31 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(disulfanyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 3081097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).