S-phenyl 2-(4-fluorophenyl)ethanethioate

C14H11FOS — CID 135072642

IUPACS-phenyl 2-(4-fluorophenyl)ethanethioate
SMILESO=C(Cc1ccc(F)cc1)Sc1ccccc1
InChIInChI=1S/C14H11FOS/c15-12-8-6-11(7-9-12)10-14(16)17-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyAVLAAINXHJJAGK-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.69
Rot. Bonds3

About S-phenyl 2-(4-fluorophenyl)ethanethioate

S-phenyl 2-(4-fluorophenyl)ethanethioate (PubChem CID 135072642) has the molecular formula C14H11FOS and a molecular weight of 246.31 g/mol. Its IUPAC name is S-phenyl 2-(4-fluorophenyl)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(4-fluorophenyl)ethanethioate
PubChem CID135072642
Molecular FormulaC14H11FOS
Molecular Weight246.31 g/mol
Exact Mass246.05
IUPAC NameS-phenyl 2-(4-fluorophenyl)ethanethioate
SMILESO=C(Cc1ccc(F)cc1)Sc1ccccc1
InChIInChI=1S/C14H11FOS/c15-12-8-6-11(7-9-12)10-14(16)17-13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyAVLAAINXHJJAGK-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.69
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

S-phenyl 2-(2-chlorophenyl)ethanethioate
CID 135084649
1-(4-fluorophenyl)-5-phenylpentan-2-one
CID 61079516
S-phenyl 2-iodoethanethioate
CID 71368123
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
2-(4-fluorophenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 13118330
2-(4-fluorophenyl)-N'-phenylacetohydrazide
CID 78774551
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
S-(4-fluorophenyl) (3R)-3-cyano-3-phenylpropanethioate
CID 175926642
1-(4-fluorophenyl)-3-(3-fluorophenyl)sulfanylpropan-2-one
CID 66070184
9H-carbazole;2-(4-fluorophenyl)acetic acid
CID 175926186
2-(4-fluorophenyl)sulfanyl-2-oxoacetic acid
CID 151661377
S-[(2-phenylacetyl)disulfanyl] 2-phenylethanethioate
CID 139896881

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(4-fluorophenyl)ethanethioate?
The IUPAC name of S-phenyl 2-(4-fluorophenyl)ethanethioate (CID 135072642) is S-phenyl 2-(4-fluorophenyl)ethanethioate.
What is the SMILES notation for S-phenyl 2-(4-fluorophenyl)ethanethioate?
The canonical SMILES for S-phenyl 2-(4-fluorophenyl)ethanethioate is O=C(Cc1ccc(F)cc1)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-(4-fluorophenyl)ethanethioate?
The InChIKey is AVLAAINXHJJAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FOS/c15-12-8-6-11(7-9-12)10-14(16)17-13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of S-phenyl 2-(4-fluorophenyl)ethanethioate?
S-phenyl 2-(4-fluorophenyl)ethanethioate has a molecular weight of 246.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(4-fluorophenyl)ethanethioate is sourced from PubChem (CID 135072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).