S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate

C16H15FO2S — CID 3324555

IUPACS-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate
SMILESCc1ccc(SC(=O)C(C)Oc2ccccc2F)cc1
InChIInChI=1S/C16H15FO2S/c1-11-7-9-13(10-8-11)20-16(18)12(2)19-15-6-4-3-5-14(15)17/h3-10,12H,1-2H3
InChIKeyCBXDSQVTQLEXGY-UHFFFAOYSA-N
MW290.36 g/mol
LogP4.22
Rot. Bonds4

About S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate

S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate (PubChem CID 3324555) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate
PubChem CID3324555
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC NameS-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate
SMILESCc1ccc(SC(=O)C(C)Oc2ccccc2F)cc1
InChIInChI=1S/C16H15FO2S/c1-11-7-9-13(10-8-11)20-16(18)12(2)19-15-6-4-3-5-14(15)17/h3-10,12H,1-2H3
InChIKeyCBXDSQVTQLEXGY-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412979
N'-[(2S)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640633
N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-4-methylsulfanylbenzohydrazide
CID 8640641
1-(4-methylphenyl)-2-(2-methylsulfanylphenoxy)propan-1-one
CID 63647844
(4-fluorophenyl) 2-(2-fluorophenoxy)propanoate
CID 3324699
(2S)-N-carbamoyl-2-(2-fluorophenoxy)propanamide
CID 7815239
(2S)-2-(2-fluorophenoxy)-N'-[2-(4-fluorophenyl)sulfanylacetyl]propanehydrazide
CID 7910833
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668
1-(2-fluorophenoxy)-1-(4-methylphenyl)propan-2-amine
CID 55016476
(4-chlorophenyl) (2R)-2-(2-fluorophenoxy)propanoate
CID 887463
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-fluorophenoxy)propanamide
CID 43546883

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate?
The IUPAC name of S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate (CID 3324555) is S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate.
What is the SMILES notation for S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate?
The canonical SMILES for S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate is Cc1ccc(SC(=O)C(C)Oc2ccccc2F)cc1.
What is the InChIKey of S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate?
The InChIKey is CBXDSQVTQLEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-11-7-9-13(10-8-11)20-16(18)12(2)19-15-6-4-3-5-14(15)17/h3-10,12H,1-2H3.
What are the key properties of S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate?
S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate has a molecular weight of 290.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate is sourced from PubChem (CID 3324555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).