2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid

C8H14FNO2S — CID 134533998

IUPAC2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CC(F)C(CSCC(=O)O)C1
InChIInChI=1S/C8H14FNO2S/c1-10-2-6(7(9)3-10)4-13-5-8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyHWBZNGCHZKHGIK-UHFFFAOYSA-N
MW207.27 g/mol
LogP0.70
Rot. Bonds4

About 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid

2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid (PubChem CID 134533998) has the molecular formula C8H14FNO2S and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
PubChem CID134533998
Molecular FormulaC8H14FNO2S
Molecular Weight207.27 g/mol
Exact Mass207.07
IUPAC Name2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid
SMILESCN1CC(F)C(CSCC(=O)O)C1
InChIInChI=1S/C8H14FNO2S/c1-10-2-6(7(9)3-10)4-13-5-8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyHWBZNGCHZKHGIK-UHFFFAOYSA-N
XLogP0.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid (CID 134533998) is 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid is CN1CC(F)C(CSCC(=O)O)C1.
What is the InChIKey of 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
The InChIKey is HWBZNGCHZKHGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO2S/c1-10-2-6(7(9)3-10)4-13-5-8(11)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid?
2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid has a molecular weight of 207.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1-methylpyrrolidin-3-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 134533998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).