3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde

C10H9F3OS2 — CID 116627059

IUPAC3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCCSC(F)(F)F)c1
InChIInChI=1S/C10H9F3OS2/c11-10(12,13)16-5-4-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2
InChIKeyUQYJKLJQZHWGNC-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.84
Rot. Bonds5

About 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde

3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde (PubChem CID 116627059) has the molecular formula C10H9F3OS2 and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
PubChem CID116627059
Molecular FormulaC10H9F3OS2
Molecular Weight266.31 g/mol
Exact Mass266.00
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde
SMILESO=Cc1cccc(SCCSC(F)(F)F)c1
InChIInChI=1S/C10H9F3OS2/c11-10(12,13)16-5-4-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2
InChIKeyUQYJKLJQZHWGNC-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde 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

3-heptylsulfanylbenzaldehyde
CID 66355979
3-decylsulfanylbenzaldehyde
CID 66356420
3-[2-(diethylamino)ethylsulfanyl]benzaldehyde
CID 66354510
2-(3-formylphenyl)sulfanyl-N-methylacetamide
CID 66356193
2-methoxy-N-[[3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]phenyl]methyl]ethanamine
CID 116627082
methyl 4-(3-formylphenyl)sulfanylbutanoate
CID 66355140
4-(3-formylphenyl)sulfanyl-N,N-dimethylbutanamide
CID 66355142
3-(3-phenylprop-2-enylsulfanyl)benzaldehyde
CID 77126428
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
3-[[3,5-bis(trifluoromethyl)phenyl]sulfanylmethyl]benzaldehyde
CID 122476619
4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
CID 66356206

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde (CID 116627059) is 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde is O=Cc1cccc(SCCSC(F)(F)F)c1.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde?
The InChIKey is UQYJKLJQZHWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3OS2/c11-10(12,13)16-5-4-15-9-3-1-2-8(6-9)7-14/h1-3,6-7H,4-5H2.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde?
3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde has a molecular weight of 266.31 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]benzaldehyde is sourced from PubChem (CID 116627059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).