(2-fluorophenyl) 3-sulfanylpropanoate

C9H9FO2S — CID 86052202

IUPAC(2-fluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1F
InChIInChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)12-9(11)5-6-13/h1-4,13H,5-6H2
InChIKeyXXZRBIGDVGYDLX-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.05
Rot. Bonds3

About (2-fluorophenyl) 3-sulfanylpropanoate

(2-fluorophenyl) 3-sulfanylpropanoate (PubChem CID 86052202) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is (2-fluorophenyl) 3-sulfanylpropanoate.

Molecular Properties

Compound Name(2-fluorophenyl) 3-sulfanylpropanoate
PubChem CID86052202
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Name(2-fluorophenyl) 3-sulfanylpropanoate
SMILESO=C(CCS)Oc1ccccc1F
InChIInChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)12-9(11)5-6-13/h1-4,13H,5-6H2
InChIKeyXXZRBIGDVGYDLX-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-fluorophenyl) hexanedioate
CID 91704928
4-O-(2,3-dimethylphenyl) 1-O-(2-fluorophenyl) butanedioate
CID 91733507
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
4-O-(2-fluorophenyl) 1-O-(2-propylphenyl) butanedioate
CID 91735547
1-O-cyclopentyl 4-O-(2-fluorophenyl) butanedioate
CID 91705018
1-O-(2-fluorophenyl) 4-O-(4-methylpentan-2-yl) butanedioate
CID 91732015
(2-fluorophenyl) 3-(furan-2-yl)propanoate
CID 78776978
(2-fluorophenyl) 4-thiophen-2-ylbutanoate
CID 78777100
1-O-(2-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
1-O-butyl 5-O-(2-fluorophenyl) pentanedioate
CID 91709020
1-O-(8-chlorooctyl) 4-O-(2-fluorophenyl) butanedioate
CID 91702085

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 3-sulfanylpropanoate?
The IUPAC name of (2-fluorophenyl) 3-sulfanylpropanoate (CID 86052202) is (2-fluorophenyl) 3-sulfanylpropanoate.
What is the SMILES notation for (2-fluorophenyl) 3-sulfanylpropanoate?
The canonical SMILES for (2-fluorophenyl) 3-sulfanylpropanoate is O=C(CCS)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 3-sulfanylpropanoate?
The InChIKey is XXZRBIGDVGYDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c10-7-3-1-2-4-8(7)12-9(11)5-6-13/h1-4,13H,5-6H2.
What are the key properties of (2-fluorophenyl) 3-sulfanylpropanoate?
(2-fluorophenyl) 3-sulfanylpropanoate has a molecular weight of 200.23 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 3-sulfanylpropanoate is sourced from PubChem (CID 86052202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).