(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine

C8H15F2NS — CID 134476899

IUPAC(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine
SMILESCSCC(C)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C8H15F2NS/c1-6(5-12-2)11-3-7(9)8(10)4-11/h6-8H,3-5H2,1-2H3/t6?,7-,8+
InChIKeyDIPVVKPKSQOMAP-IEESLHIDSA-N
MW195.28 g/mol
LogP1.73
Rot. Bonds3

About (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine

(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine (PubChem CID 134476899) has the molecular formula C8H15F2NS and a molecular weight of 195.28 g/mol. Its IUPAC name is (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine
PubChem CID134476899
Molecular FormulaC8H15F2NS
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine
SMILESCSCC(C)N1C[C@@H](F)[C@@H](F)C1
InChIInChI=1S/C8H15F2NS/c1-6(5-12-2)11-3-7(9)8(10)4-11/h6-8H,3-5H2,1-2H3/t6?,7-,8+
InChIKeyDIPVVKPKSQOMAP-IEESLHIDSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine?
The IUPAC name of (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine (CID 134476899) is (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine.
What is the SMILES notation for (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine?
The canonical SMILES for (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine is CSCC(C)N1C[C@@H](F)[C@@H](F)C1.
What is the InChIKey of (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine?
The InChIKey is DIPVVKPKSQOMAP-IEESLHIDSA-N. The full InChI is InChI=1S/C8H15F2NS/c1-6(5-12-2)11-3-7(9)8(10)4-11/h6-8H,3-5H2,1-2H3/t6?,7-,8+.
What are the key properties of (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine?
(3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3,4-difluoro-1-(1-methylsulfanylpropan-2-yl)pyrrolidine is sourced from PubChem (CID 134476899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).