3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine

C13H19NS2 — CID 66290956

IUPAC3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine
SMILESCc1ccc(SCCSCC2CNC2)cc1
InChIInChI=1S/C13H19NS2/c1-11-2-4-13(5-3-11)16-7-6-15-10-12-8-14-9-12/h2-5,12,14H,6-10H2,1H3
InChIKeyJHPNADCZQSDRDD-UHFFFAOYSA-N
MW253.44 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine

3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine (PubChem CID 66290956) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine
PubChem CID66290956
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine
SMILESCc1ccc(SCCSCC2CNC2)cc1
InChIInChI=1S/C13H19NS2/c1-11-2-4-13(5-3-11)16-7-6-15-10-12-8-14-9-12/h2-5,12,14H,6-10H2,1H3
InChIKeyJHPNADCZQSDRDD-UHFFFAOYSA-N
XLogP3.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 53.04
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 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine?
The IUPAC name of 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine (CID 66290956) is 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine.
What is the SMILES notation for 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine?
The canonical SMILES for 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine is Cc1ccc(SCCSCC2CNC2)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine?
The InChIKey is JHPNADCZQSDRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-11-2-4-13(5-3-11)16-7-6-15-10-12-8-14-9-12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine?
3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine has a molecular weight of 253.44 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)sulfanylethylsulfanylmethyl]azetidine is sourced from PubChem (CID 66290956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).