3-(2-benzylsulfanylethyl)azetidine

C12H17NS — CID 107391888

IUPAC3-(2-benzylsulfanylethyl)azetidine
SMILESc1ccc(CSCCC2CNC2)cc1
InChIInChI=1S/C12H17NS/c1-2-4-11(5-3-1)10-14-7-6-12-8-13-9-12/h1-5,12-13H,6-10H2
InChIKeyFAZMSUNYUHVDNN-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.53
Rot. Bonds5

About 3-(2-benzylsulfanylethyl)azetidine

3-(2-benzylsulfanylethyl)azetidine (PubChem CID 107391888) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-(2-benzylsulfanylethyl)azetidine.

Molecular Properties

Compound Name3-(2-benzylsulfanylethyl)azetidine
PubChem CID107391888
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-(2-benzylsulfanylethyl)azetidine
SMILESc1ccc(CSCCC2CNC2)cc1
InChIInChI=1S/C12H17NS/c1-2-4-11(5-3-1)10-14-7-6-12-8-13-9-12/h1-5,12-13H,6-10H2
InChIKeyFAZMSUNYUHVDNN-UHFFFAOYSA-N
XLogP2.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.53
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-(2-benzylsulfanylethyl)azetidine?
The IUPAC name of 3-(2-benzylsulfanylethyl)azetidine (CID 107391888) is 3-(2-benzylsulfanylethyl)azetidine.
What is the SMILES notation for 3-(2-benzylsulfanylethyl)azetidine?
The canonical SMILES for 3-(2-benzylsulfanylethyl)azetidine is c1ccc(CSCCC2CNC2)cc1.
What is the InChIKey of 3-(2-benzylsulfanylethyl)azetidine?
The InChIKey is FAZMSUNYUHVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-2-4-11(5-3-1)10-14-7-6-12-8-13-9-12/h1-5,12-13H,6-10H2.
What are the key properties of 3-(2-benzylsulfanylethyl)azetidine?
3-(2-benzylsulfanylethyl)azetidine has a molecular weight of 207.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanylethyl)azetidine is sourced from PubChem (CID 107391888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).