3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine

C8H16FNS — CID 130685001

IUPAC3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(C)(F)C1
InChIInChI=1S/C8H16FNS/c1-8(9)3-4-10(7-8)5-6-11-2/h3-7H2,1-2H3
InChIKeyXSHAYFKOSFTBRX-UHFFFAOYSA-N
MW177.29 g/mol
LogP1.78
Rot. Bonds3

About 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine

3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine (PubChem CID 130685001) has the molecular formula C8H16FNS and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine.

Molecular Properties

Compound Name3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
PubChem CID130685001
Molecular FormulaC8H16FNS
Molecular Weight177.29 g/mol
Exact Mass177.10
IUPAC Name3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine
SMILESCSCCN1CCC(C)(F)C1
InChIInChI=1S/C8H16FNS/c1-8(9)3-4-10(7-8)5-6-11-2/h3-7H2,1-2H3
InChIKeyXSHAYFKOSFTBRX-UHFFFAOYSA-N
XLogP1.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The IUPAC name of 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine (CID 130685001) is 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine.
What is the SMILES notation for 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The canonical SMILES for 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine is CSCCN1CCC(C)(F)C1.
What is the InChIKey of 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
The InChIKey is XSHAYFKOSFTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNS/c1-8(9)3-4-10(7-8)5-6-11-2/h3-7H2,1-2H3.
What are the key properties of 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine?
3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine has a molecular weight of 177.29 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-methyl-1-(2-methylsulfanylethyl)pyrrolidine is sourced from PubChem (CID 130685001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).