3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine

C14H21NS — CID 107392123

IUPAC3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine
SMILESCc1cc(C)cc(CSCCC2CNC2)c1
InChIInChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-4-3-13-8-15-9-13/h5-7,13,15H,3-4,8-10H2,1-2H3
InChIKeyRSBSVJVKSPSCGO-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine

3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine (PubChem CID 107392123) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine.

Molecular Properties

Compound Name3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine
PubChem CID107392123
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine
SMILESCc1cc(C)cc(CSCCC2CNC2)c1
InChIInChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-4-3-13-8-15-9-13/h5-7,13,15H,3-4,8-10H2,1-2H3
InChIKeyRSBSVJVKSPSCGO-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.15
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-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine?
The IUPAC name of 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine (CID 107392123) is 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine.
What is the SMILES notation for 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine?
The canonical SMILES for 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine is Cc1cc(C)cc(CSCCC2CNC2)c1.
What is the InChIKey of 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine?
The InChIKey is RSBSVJVKSPSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11-5-12(2)7-14(6-11)10-16-4-3-13-8-15-9-13/h5-7,13,15H,3-4,8-10H2,1-2H3.
What are the key properties of 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine?
3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine has a molecular weight of 235.40 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dimethylphenyl)methylsulfanyl]ethyl]azetidine is sourced from PubChem (CID 107392123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).