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

C6H16N2S — CID 11252097

IUPACN'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCNCCCN
InChIInChI=1S/C6H16N2S/c1-9-6-5-8-4-2-3-7/h8H,2-7H2,1H3
InChIKeyRGEXERYSXLKPQZ-UHFFFAOYSA-N
MW148.28 g/mol
LogP0.29
Rot. Bonds6

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

N'-(2-methylsulfanylethyl)propane-1,3-diamine (PubChem CID 11252097) has the molecular formula C6H16N2S and a molecular weight of 148.28 g/mol. Its IUPAC name is N'-(2-methylsulfanylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-methylsulfanylethyl)propane-1,3-diamine
PubChem CID11252097
Molecular FormulaC6H16N2S
Molecular Weight148.28 g/mol
Exact Mass148.10
IUPAC NameN'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCNCCCN
InChIInChI=1S/C6H16N2S/c1-9-6-5-8-4-2-3-7/h8H,2-7H2,1H3
InChIKeyRGEXERYSXLKPQZ-UHFFFAOYSA-N
XLogP0.29
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.28
LogP ≤ 50.29
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?
The IUPAC name of N'-(2-methylsulfanylethyl)propane-1,3-diamine (CID 11252097) is N'-(2-methylsulfanylethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-methylsulfanylethyl)propane-1,3-diamine is CSCCNCCCN.
What is the InChIKey of N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The InChIKey is RGEXERYSXLKPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S/c1-9-6-5-8-4-2-3-7/h8H,2-7H2,1H3.
What are the key properties of N'-(2-methylsulfanylethyl)propane-1,3-diamine?
N'-(2-methylsulfanylethyl)propane-1,3-diamine has a molecular weight of 148.28 g/mol, XLogP of 0.29, 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 is sourced from PubChem (CID 11252097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).