S-(2-fluoro-2-phenylethyl) ethanethioate

C10H11FOS — CID 162403156

IUPACS-(2-fluoro-2-phenylethyl) ethanethioate
SMILESCC(=O)SCC(F)c1ccccc1
InChIInChI=1S/C10H11FOS/c1-8(12)13-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeySFOLXQMZKIHMHW-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.98
Rot. Bonds3

About S-(2-fluoro-2-phenylethyl) ethanethioate

S-(2-fluoro-2-phenylethyl) ethanethioate (PubChem CID 162403156) has the molecular formula C10H11FOS and a molecular weight of 198.26 g/mol. Its IUPAC name is S-(2-fluoro-2-phenylethyl) ethanethioate.

Molecular Properties

Compound NameS-(2-fluoro-2-phenylethyl) ethanethioate
PubChem CID162403156
Molecular FormulaC10H11FOS
Molecular Weight198.26 g/mol
Exact Mass198.05
IUPAC NameS-(2-fluoro-2-phenylethyl) ethanethioate
SMILESCC(=O)SCC(F)c1ccccc1
InChIInChI=1S/C10H11FOS/c1-8(12)13-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeySFOLXQMZKIHMHW-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.98
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-(2-fluoro-2-phenylethyl) ethanethioate?
The IUPAC name of S-(2-fluoro-2-phenylethyl) ethanethioate (CID 162403156) is S-(2-fluoro-2-phenylethyl) ethanethioate.
What is the SMILES notation for S-(2-fluoro-2-phenylethyl) ethanethioate?
The canonical SMILES for S-(2-fluoro-2-phenylethyl) ethanethioate is CC(=O)SCC(F)c1ccccc1.
What is the InChIKey of S-(2-fluoro-2-phenylethyl) ethanethioate?
The InChIKey is SFOLXQMZKIHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS/c1-8(12)13-7-10(11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of S-(2-fluoro-2-phenylethyl) ethanethioate?
S-(2-fluoro-2-phenylethyl) ethanethioate has a molecular weight of 198.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-fluoro-2-phenylethyl) ethanethioate is sourced from PubChem (CID 162403156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).