methyl 4-fluoro-2-hydroxysulfanylbutanoate

C5H9FO3S — CID 23623300

IUPACmethyl 4-fluoro-2-hydroxysulfanylbutanoate
SMILESCOC(=O)C(CCF)SO
InChIInChI=1S/C5H9FO3S/c1-9-5(7)4(10-8)2-3-6/h4,8H,2-3H2,1H3
InChIKeyWXDDIUGJYARGON-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.09
Rot. Bonds4

About methyl 4-fluoro-2-hydroxysulfanylbutanoate

methyl 4-fluoro-2-hydroxysulfanylbutanoate (PubChem CID 23623300) has the molecular formula C5H9FO3S and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 4-fluoro-2-hydroxysulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-hydroxysulfanylbutanoate
PubChem CID23623300
Molecular FormulaC5H9FO3S
Molecular Weight168.19 g/mol
Exact Mass168.03
IUPAC Namemethyl 4-fluoro-2-hydroxysulfanylbutanoate
SMILESCOC(=O)C(CCF)SO
InChIInChI=1S/C5H9FO3S/c1-9-5(7)4(10-8)2-3-6/h4,8H,2-3H2,1H3
InChIKeyWXDDIUGJYARGON-UHFFFAOYSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-fluoro-2-hydroxysulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-hydroxysulfanylbutanoate?
The IUPAC name of methyl 4-fluoro-2-hydroxysulfanylbutanoate (CID 23623300) is methyl 4-fluoro-2-hydroxysulfanylbutanoate.
What is the SMILES notation for methyl 4-fluoro-2-hydroxysulfanylbutanoate?
The canonical SMILES for methyl 4-fluoro-2-hydroxysulfanylbutanoate is COC(=O)C(CCF)SO.
What is the InChIKey of methyl 4-fluoro-2-hydroxysulfanylbutanoate?
The InChIKey is WXDDIUGJYARGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FO3S/c1-9-5(7)4(10-8)2-3-6/h4,8H,2-3H2,1H3.
What are the key properties of methyl 4-fluoro-2-hydroxysulfanylbutanoate?
methyl 4-fluoro-2-hydroxysulfanylbutanoate has a molecular weight of 168.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-hydroxysulfanylbutanoate is sourced from PubChem (CID 23623300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).