3-(propylsulfanylmethyl)azetidine

C7H15NS — CID 54318651

IUPAC3-(propylsulfanylmethyl)azetidine
SMILESCCCSCC1CNC1
InChIInChI=1S/C7H15NS/c1-2-3-9-6-7-4-8-5-7/h7-8H,2-6H2,1H3
InChIKeyQKHSIOFOPFWHCJ-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.35
Rot. Bonds4

About 3-(propylsulfanylmethyl)azetidine

3-(propylsulfanylmethyl)azetidine (PubChem CID 54318651) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)azetidine
PubChem CID54318651
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name3-(propylsulfanylmethyl)azetidine
SMILESCCCSCC1CNC1
InChIInChI=1S/C7H15NS/c1-2-3-9-6-7-4-8-5-7/h7-8H,2-6H2,1H3
InChIKeyQKHSIOFOPFWHCJ-UHFFFAOYSA-N
XLogP1.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(propylsulfanylmethyl)azetidine?
The IUPAC name of 3-(propylsulfanylmethyl)azetidine (CID 54318651) is 3-(propylsulfanylmethyl)azetidine.
What is the SMILES notation for 3-(propylsulfanylmethyl)azetidine?
The canonical SMILES for 3-(propylsulfanylmethyl)azetidine is CCCSCC1CNC1.
What is the InChIKey of 3-(propylsulfanylmethyl)azetidine?
The InChIKey is QKHSIOFOPFWHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-2-3-9-6-7-4-8-5-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-(propylsulfanylmethyl)azetidine?
3-(propylsulfanylmethyl)azetidine has a molecular weight of 145.27 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)azetidine is sourced from PubChem (CID 54318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).