3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine

C12H15F2NS — CID 116839106

IUPAC3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1ccc(C(F)(F)C2CCNC2)cc1
InChIInChI=1S/C12H15F2NS/c1-16-11-4-2-9(3-5-11)12(13,14)10-6-7-15-8-10/h2-5,10,15H,6-8H2,1H3
InChIKeyWWXDXFVPSDPWJL-UHFFFAOYSA-N
MW243.32 g/mol
LogP3.11
Rot. Bonds3

About 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine

3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine (PubChem CID 116839106) has the molecular formula C12H15F2NS and a molecular weight of 243.32 g/mol. Its IUPAC name is 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine
PubChem CID116839106
Molecular FormulaC12H15F2NS
Molecular Weight243.32 g/mol
Exact Mass243.09
IUPAC Name3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine
SMILESCSc1ccc(C(F)(F)C2CCNC2)cc1
InChIInChI=1S/C12H15F2NS/c1-16-11-4-2-9(3-5-11)12(13,14)10-6-7-15-8-10/h2-5,10,15H,6-8H2,1H3
InChIKeyWWXDXFVPSDPWJL-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine (CID 116839106) is 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine is CSc1ccc(C(F)(F)C2CCNC2)cc1.
What is the InChIKey of 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine?
The InChIKey is WWXDXFVPSDPWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NS/c1-16-11-4-2-9(3-5-11)12(13,14)10-6-7-15-8-10/h2-5,10,15H,6-8H2,1H3.
What are the key properties of 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine?
3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine has a molecular weight of 243.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(4-methylsulfanylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 116839106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).