3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine

C8H15F2NS — CID 129024828

IUPAC3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine
SMILESCCSC(C)C1CN(C)C1(F)F
InChIInChI=1S/C8H15F2NS/c1-4-12-6(2)7-5-11(3)8(7,9)10/h6-7H,4-5H2,1-3H3
InChIKeyLPLUFRQIBJTVAU-UHFFFAOYSA-N
MW195.28 g/mol
LogP2.28
Rot. Bonds3

About 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine

3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine (PubChem CID 129024828) has the molecular formula C8H15F2NS and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine.

Molecular Properties

Compound Name3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine
PubChem CID129024828
Molecular FormulaC8H15F2NS
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine
SMILESCCSC(C)C1CN(C)C1(F)F
InChIInChI=1S/C8H15F2NS/c1-4-12-6(2)7-5-11(3)8(7,9)10/h6-7H,4-5H2,1-3H3
InChIKeyLPLUFRQIBJTVAU-UHFFFAOYSA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine?
The IUPAC name of 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine (CID 129024828) is 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine.
What is the SMILES notation for 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine?
The canonical SMILES for 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine is CCSC(C)C1CN(C)C1(F)F.
What is the InChIKey of 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine?
The InChIKey is LPLUFRQIBJTVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NS/c1-4-12-6(2)7-5-11(3)8(7,9)10/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine?
3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine has a molecular weight of 195.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylethyl)-2,2-difluoro-1-methylazetidine is sourced from PubChem (CID 129024828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).