2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid

C9H16FNO2S — CID 155049740

IUPAC2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCCN1CC(F)CC1CSCC(=O)O
InChIInChI=1S/C9H16FNO2S/c1-2-11-4-7(10)3-8(11)5-14-6-9(12)13/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeySZKXVRXXIULLDL-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.24
Rot. Bonds5

About 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid

2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid (PubChem CID 155049740) has the molecular formula C9H16FNO2S and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
PubChem CID155049740
Molecular FormulaC9H16FNO2S
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid
SMILESCCN1CC(F)CC1CSCC(=O)O
InChIInChI=1S/C9H16FNO2S/c1-2-11-4-7(10)3-8(11)5-14-6-9(12)13/h7-8H,2-6H2,1H3,(H,12,13)
InChIKeySZKXVRXXIULLDL-UHFFFAOYSA-N
XLogP1.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid (CID 155049740) is 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid is CCN1CC(F)CC1CSCC(=O)O.
What is the InChIKey of 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
The InChIKey is SZKXVRXXIULLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2S/c1-2-11-4-7(10)3-8(11)5-14-6-9(12)13/h7-8H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid?
2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid has a molecular weight of 221.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-4-fluoropyrrolidin-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 155049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).