[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine

C8H18N2S — CID 84655025

IUPAC[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine
SMILESCSCCCN1CCC1CN
InChIInChI=1S/C8H18N2S/c1-11-6-2-4-10-5-3-8(10)7-9/h8H,2-7,9H2,1H3
InChIKeyBVJHXBMWSSQHJK-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.77
Rot. Bonds5

About [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine

[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine (PubChem CID 84655025) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine
PubChem CID84655025
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine
SMILESCSCCCN1CCC1CN
InChIInChI=1S/C8H18N2S/c1-11-6-2-4-10-5-3-8(10)7-9/h8H,2-7,9H2,1H3
InChIKeyBVJHXBMWSSQHJK-UHFFFAOYSA-N
XLogP0.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
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 [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine?
The IUPAC name of [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine (CID 84655025) is [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine.
What is the SMILES notation for [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine?
The canonical SMILES for [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine is CSCCCN1CCC1CN.
What is the InChIKey of [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine?
The InChIKey is BVJHXBMWSSQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-11-6-2-4-10-5-3-8(10)7-9/h8H,2-7,9H2,1H3.
What are the key properties of [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine?
[1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine has a molecular weight of 174.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylsulfanylpropyl)azetidin-2-yl]methanamine is sourced from PubChem (CID 84655025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).