2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone

C10H7F3OS — CID 22613247

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
SMILESO=C=CSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3OS/c11-10(12,13)9-3-1-2-8(6-9)7-15-5-4-14/h1-3,5-6H,7H2
InChIKeyKIRGZGMCOMRDNM-UHFFFAOYSA-N
MW232.23 g/mol
LogP3.28
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone (PubChem CID 22613247) has the molecular formula C10H7F3OS and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
PubChem CID22613247
Molecular FormulaC10H7F3OS
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
SMILESO=C=CSCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H7F3OS/c11-10(12,13)9-3-1-2-8(6-9)7-15-5-4-14/h1-3,5-6H,7H2
InChIKeyKIRGZGMCOMRDNM-UHFFFAOYSA-N
XLogP3.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-(2,2-dimethylpropyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enamide
CID 134087838
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
CID 134058065
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
2-[3-(trifluoromethyl)phenyl]ethenone
CID 13054863
formaldehyde;3-[3-(trifluoromethyl)phenyl]propanal
CID 174932519
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
[3-(trifluoromethyl)phenyl]methylphosphonamidic acid
CID 57291400
propan-2-one;3-[3-(trifluoromethyl)phenyl]propanal
CID 142437514
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
(2R)-2-fluoro-3-[3-(trifluoromethyl)phenyl]propanal
CID 70677220
N-propyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]acetamide
CID 78786742
1-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzene
CID 139245537

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone (CID 22613247) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone is O=C=CSCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone?
The InChIKey is KIRGZGMCOMRDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3OS/c11-10(12,13)9-3-1-2-8(6-9)7-15-5-4-14/h1-3,5-6H,7H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone has a molecular weight of 232.23 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone is sourced from PubChem (CID 22613247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).