2-(4-fluorophenyl)sulfanylbutanoate

C10H10FO2S- — CID 57353538

IUPAC2-(4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)/p-1
InChIKeyRXUJETLFFOEPGU-UHFFFAOYSA-M
MW213.25 g/mol
LogP1.45
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanylbutanoate

2-(4-fluorophenyl)sulfanylbutanoate (PubChem CID 57353538) has the molecular formula C10H10FO2S- and a molecular weight of 213.25 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylbutanoate
PubChem CID57353538
Molecular FormulaC10H10FO2S-
Molecular Weight213.25 g/mol
Exact Mass213.04
IUPAC Name2-(4-fluorophenyl)sulfanylbutanoate
SMILESCCC(Sc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)/p-1
InChIKeyRXUJETLFFOEPGU-UHFFFAOYSA-M
XLogP1.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylbutanoate?
The IUPAC name of 2-(4-fluorophenyl)sulfanylbutanoate (CID 57353538) is 2-(4-fluorophenyl)sulfanylbutanoate.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylbutanoate?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylbutanoate is CCC(Sc1ccc(F)cc1)C(=O)[O-].
What is the InChIKey of 2-(4-fluorophenyl)sulfanylbutanoate?
The InChIKey is RXUJETLFFOEPGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11FO2S/c1-2-9(10(12)13)14-8-5-3-7(11)4-6-8/h3-6,9H,2H2,1H3,(H,12,13)/p-1.
What are the key properties of 2-(4-fluorophenyl)sulfanylbutanoate?
2-(4-fluorophenyl)sulfanylbutanoate has a molecular weight of 213.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 57353538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).