3-methylsulfanylpropylazanium

C4H12NS+ — CID 6991997

IUPAC3-methylsulfanylpropylazanium
SMILESCSCCC[NH3+]
InChIInChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1
InChIKeyKKYSBGWCYXYOHA-UHFFFAOYSA-O
MW106.21 g/mol
LogP-0.02
Rot. Bonds3

About 3-methylsulfanylpropylazanium

3-methylsulfanylpropylazanium (PubChem CID 6991997) has the molecular formula C4H12NS+ and a molecular weight of 106.21 g/mol. Its IUPAC name is 3-methylsulfanylpropylazanium.

Molecular Properties

Compound Name3-methylsulfanylpropylazanium
PubChem CID6991997
Molecular FormulaC4H12NS+
Molecular Weight106.21 g/mol
Exact Mass106.07
IUPAC Name3-methylsulfanylpropylazanium
SMILESCSCCC[NH3+]
InChIInChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1
InChIKeyKKYSBGWCYXYOHA-UHFFFAOYSA-O
XLogP-0.02
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methylsulfanylpropylazanium?
The IUPAC name of 3-methylsulfanylpropylazanium (CID 6991997) is 3-methylsulfanylpropylazanium.
What is the SMILES notation for 3-methylsulfanylpropylazanium?
The canonical SMILES for 3-methylsulfanylpropylazanium is CSCCC[NH3+].
What is the InChIKey of 3-methylsulfanylpropylazanium?
The InChIKey is KKYSBGWCYXYOHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1.
What are the key properties of 3-methylsulfanylpropylazanium?
3-methylsulfanylpropylazanium has a molecular weight of 106.21 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropylazanium is sourced from PubChem (CID 6991997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).