S-benzyl 2,2,2-trifluoroethanethioate

C9H7F3OS — CID 10656523

IUPACS-benzyl 2,2,2-trifluoroethanethioate
SMILESO=C(SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVEHIVLVKERSRNF-UHFFFAOYSA-N
MW220.22 g/mol
LogP3.01
Rot. Bonds2

About S-benzyl 2,2,2-trifluoroethanethioate

S-benzyl 2,2,2-trifluoroethanethioate (PubChem CID 10656523) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is S-benzyl 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-benzyl 2,2,2-trifluoroethanethioate
PubChem CID10656523
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC NameS-benzyl 2,2,2-trifluoroethanethioate
SMILESO=C(SCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3OS/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyVEHIVLVKERSRNF-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 53.01
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

2-((Phenylmethyl)thio)acetic acid
CID 66897
1,1,1-Trifluoro-3-[(2-phenylethyl)sulfanyl]propan-2-one
CID 44569911
2-[[3-(Trifluoromethyl)phenyl]thio]acetic acid
CID 2801046
Allyl(benzyl)sulfide
CID 232030
2-{[(4-Fluorophenyl)methyl]sulfanyl}acetic acid
CID 776741
1-(Benzylthio)acetone
CID 82472
2-(Benzylsulfanyl)acetaldehyde
CID 244080
Benzyl 2,2,2-trifluoroethyl sulfide
CID 2737790
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
(((Difluoromethyl)sulfanyl)methyl)benzene
CID 11557371
Carbonochloridothioic acid, S-(phenylmethyl) ester
CID 162273
1,1,1-Trifluoro-3-(2-phenylethylsulfanyl)propane-2,2-diol
CID 44569912

Frequently Asked Questions

What is the IUPAC name of S-benzyl 2,2,2-trifluoroethanethioate?
The IUPAC name of S-benzyl 2,2,2-trifluoroethanethioate (CID 10656523) is S-benzyl 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-benzyl 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-benzyl 2,2,2-trifluoroethanethioate is O=C(SCc1ccccc1)C(F)(F)F.
What is the InChIKey of S-benzyl 2,2,2-trifluoroethanethioate?
The InChIKey is VEHIVLVKERSRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of S-benzyl 2,2,2-trifluoroethanethioate?
S-benzyl 2,2,2-trifluoroethanethioate has a molecular weight of 220.22 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 10656523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).