N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride

C6H18Cl2N2S — CID 45261816

IUPACN'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCSCCNCCCN.Cl.Cl
InChIInChI=1S/C6H16N2S.2ClH/c1-9-6-5-8-4-2-3-7;;/h8H,2-7H2,1H3;2*1H
InChIKeyFOTSBZKWKLUDDW-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.13
Rot. Bonds6

About N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride

N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride (PubChem CID 45261816) has the molecular formula C6H18Cl2N2S and a molecular weight of 221.20 g/mol. Its IUPAC name is N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride
PubChem CID45261816
Molecular FormulaC6H18Cl2N2S
Molecular Weight221.20 g/mol
Exact Mass220.06
IUPAC NameN'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride
SMILESCSCCNCCCN.Cl.Cl
InChIInChI=1S/C6H16N2S.2ClH/c1-9-6-5-8-4-2-3-7;;/h8H,2-7H2,1H3;2*1H
InChIKeyFOTSBZKWKLUDDW-UHFFFAOYSA-N
XLogP1.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride (CID 45261816) is N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride is CSCCNCCCN.Cl.Cl.
What is the InChIKey of N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
The InChIKey is FOTSBZKWKLUDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S.2ClH/c1-9-6-5-8-4-2-3-7;;/h8H,2-7H2,1H3;2*1H.
What are the key properties of N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride?
N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride has a molecular weight of 221.20 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-methylsulfanylethyl)propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 45261816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).