S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate

C16H15FOS — CID 162403928

IUPACS-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate
SMILESCC(=O)S[C@H](c1ccccc1)[C@H](F)c1ccccc1
InChIInChI=1S/C16H15FOS/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1
InChIKeyMUALYNGDTPUCKI-HZPDHXFCSA-N
MW274.36 g/mol
LogP4.72
Rot. Bonds4

About S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate

S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate (PubChem CID 162403928) has the molecular formula C16H15FOS and a molecular weight of 274.36 g/mol. Its IUPAC name is S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate.

Molecular Properties

Compound NameS-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate
PubChem CID162403928
Molecular FormulaC16H15FOS
Molecular Weight274.36 g/mol
Exact Mass274.08
IUPAC NameS-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate
SMILESCC(=O)S[C@H](c1ccccc1)[C@H](F)c1ccccc1
InChIInChI=1S/C16H15FOS/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1
InChIKeyMUALYNGDTPUCKI-HZPDHXFCSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Dibenzyl sulfide
CID 10867
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
S-trityl ethanethioate
CID 248897
2-Benzhydrylsulfanylacetic acid
CID 2077886
Deoxy modafinil
CID 9965017
1-(Benzylthio)acetone
CID 82472
1,1',1''-[(Ethylsulfanyl)methanetriyl]tribenzene
CID 238259
4-[(Triphenylmethyl)sulfanyl]butan-2-one
CID 262771
1,1,1-Trifluoro-3-(3-phenylpropylsulfanyl)propan-2-one
CID 76320271
2-(Bis(4-Fluorophenyl)Methylthio)Acetamide
CID 13271848
2,6-Diphenyl-4H-thiopyran-4-one
CID 136817
S-benzyl ethanethioate
CID 10920881

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate?
The IUPAC name of S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate (CID 162403928) is S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate.
What is the SMILES notation for S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate?
The canonical SMILES for S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate is CC(=O)S[C@H](c1ccccc1)[C@H](F)c1ccccc1.
What is the InChIKey of S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate?
The InChIKey is MUALYNGDTPUCKI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H15FOS/c1-12(18)19-16(14-10-6-3-7-11-14)15(17)13-8-4-2-5-9-13/h2-11,15-16H,1H3/t15-,16-/m1/s1.
What are the key properties of S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate?
S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate has a molecular weight of 274.36 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R)-2-fluoro-1,2-diphenylethyl] ethanethioate is sourced from PubChem (CID 162403928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).