S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate

C16H15FOS — CID 129274237

IUPACS-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate
SMILESCSC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H15FOS/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyANMRMXNQLYMURS-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.49
Rot. Bonds3

About S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate

S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate (PubChem CID 129274237) has the molecular formula C16H15FOS and a molecular weight of 274.36 g/mol. Its IUPAC name is S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate.

Molecular Properties

Compound NameS-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate
PubChem CID129274237
Molecular FormulaC16H15FOS
Molecular Weight274.36 g/mol
Exact Mass274.08
IUPAC NameS-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate
SMILESCSC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C16H15FOS/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKeyANMRMXNQLYMURS-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The IUPAC name of S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate (CID 129274237) is S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate.
What is the SMILES notation for S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The canonical SMILES for S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate is CSC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
The InChIKey is ANMRMXNQLYMURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FOS/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3.
What are the key properties of S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate?
S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate has a molecular weight of 274.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(3-fluoro-4-phenylphenyl)propanethioate is sourced from PubChem (CID 129274237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).