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

C11H13FOS — CID 162403619

IUPACS-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate
SMILESCC(=O)S[C@H](C)[C@H](F)c1ccccc1
InChIInChI=1S/C11H13FOS/c1-8(14-9(2)13)11(12)10-6-4-3-5-7-10/h3-8,11H,1-2H3/t8-,11+/m1/s1
InChIKeyPMGBPYCHEPABHG-KCJUWKMLSA-N
MW212.29 g/mol
LogP3.37
Rot. Bonds3

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

S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate (PubChem CID 162403619) has the molecular formula C11H13FOS and a molecular weight of 212.29 g/mol. Its IUPAC name is S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate
PubChem CID162403619
Molecular FormulaC11H13FOS
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC NameS-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate
SMILESCC(=O)S[C@H](C)[C@H](F)c1ccccc1
InChIInChI=1S/C11H13FOS/c1-8(14-9(2)13)11(12)10-6-4-3-5-7-10/h3-8,11H,1-2H3/t8-,11+/m1/s1
InChIKeyPMGBPYCHEPABHG-KCJUWKMLSA-N
XLogP3.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.37
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

Benzyl methyl sulfide
CID 13016
2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
2-Methyl-2-phenyl-1,3-dithiolane
CID 21992
[(4-Methylbenzyl)thio]acetic acid
CID 776738
2-(Ethylthio)-1-phenylethan-1-one
CID 82507
S-(4-Methylphenyl) ethanethioate
CID 82629
2-(3-Phenylpropanethioylsulfanyl)acetic acid
CID 19858464
Allyl(benzyl)sulfide
CID 232030

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate?
The IUPAC name of S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate (CID 162403619) is S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate.
What is the SMILES notation for S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate?
The canonical SMILES for S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate is CC(=O)S[C@H](C)[C@H](F)c1ccccc1.
What is the InChIKey of S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate?
The InChIKey is PMGBPYCHEPABHG-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H13FOS/c1-8(14-9(2)13)11(12)10-6-4-3-5-7-10/h3-8,11H,1-2H3/t8-,11+/m1/s1.
What are the key properties of S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate?
S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate has a molecular weight of 212.29 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R)-1-fluoro-1-phenylpropan-2-yl] ethanethioate is sourced from PubChem (CID 162403619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).