1-(3-methylsulfanylphenyl)azetidine

C10H13NS — CID 134881999

IUPAC1-(3-methylsulfanylphenyl)azetidine
SMILESCSc1cccc(N2CCC2)c1
InChIInChI=1S/C10H13NS/c1-12-10-5-2-4-9(8-10)11-6-3-7-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAFSZEIBRNLCBKF-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.62
Rot. Bonds2

About 1-(3-methylsulfanylphenyl)azetidine

1-(3-methylsulfanylphenyl)azetidine (PubChem CID 134881999) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)azetidine.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)azetidine
PubChem CID134881999
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name1-(3-methylsulfanylphenyl)azetidine
SMILESCSc1cccc(N2CCC2)c1
InChIInChI=1S/C10H13NS/c1-12-10-5-2-4-9(8-10)11-6-3-7-11/h2,4-5,8H,3,6-7H2,1H3
InChIKeyAFSZEIBRNLCBKF-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)azetidine?
The IUPAC name of 1-(3-methylsulfanylphenyl)azetidine (CID 134881999) is 1-(3-methylsulfanylphenyl)azetidine.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)azetidine?
The canonical SMILES for 1-(3-methylsulfanylphenyl)azetidine is CSc1cccc(N2CCC2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)azetidine?
The InChIKey is AFSZEIBRNLCBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-12-10-5-2-4-9(8-10)11-6-3-7-11/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-(3-methylsulfanylphenyl)azetidine?
1-(3-methylsulfanylphenyl)azetidine has a molecular weight of 179.29 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)azetidine is sourced from PubChem (CID 134881999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).