3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine

C7H13F2NS — CID 167057578

IUPAC3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine
SMILESCC(C)SCN1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-6(2)11-5-10-3-7(8,9)4-10/h6H,3-5H2,1-2H3
InChIKeyXJFHGLDVWLTWFW-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.04
Rot. Bonds3

About 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine

3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine (PubChem CID 167057578) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine.

Molecular Properties

Compound Name3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine
PubChem CID167057578
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine
SMILESCC(C)SCN1CC(F)(F)C1
InChIInChI=1S/C7H13F2NS/c1-6(2)11-5-10-3-7(8,9)4-10/h6H,3-5H2,1-2H3
InChIKeyXJFHGLDVWLTWFW-UHFFFAOYSA-N
XLogP2.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine?
The IUPAC name of 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine (CID 167057578) is 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine.
What is the SMILES notation for 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine?
The canonical SMILES for 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine is CC(C)SCN1CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine?
The InChIKey is XJFHGLDVWLTWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-6(2)11-5-10-3-7(8,9)4-10/h6H,3-5H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine?
3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine has a molecular weight of 181.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(propan-2-ylsulfanylmethyl)azetidine is sourced from PubChem (CID 167057578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).