2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde

C9H7F3OS — CID 173373397

IUPAC2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=CC(S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5,8,14H
InChIKeyCGQBMMQGZFGECZ-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.88
Rot. Bonds2

About 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde

2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 173373397) has the molecular formula C9H7F3OS and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID173373397
Molecular FormulaC9H7F3OS
Molecular Weight220.22 g/mol
Exact Mass220.02
IUPAC Name2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde
SMILESO=CC(S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H7F3OS/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5,8,14H
InChIKeyCGQBMMQGZFGECZ-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-fluoro-3-[4-(trifluoromethyl)phenyl]propanal
CID 168907438
2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
CID 145052147
2,2-difluoro-2-[4-(trifluoromethyl)phenoxy]acetaldehyde
CID 174144064
(2S)-3,3,3-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]propanal
CID 46201312
1-[(1R)-1-ethylsulfonylethyl]-4-(trifluoromethyl)benzene
CID 95322532
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
N,2-dimethyl-2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852186
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 135133777
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
2,2,2-trifluoro-N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 122703321
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636

Frequently Asked Questions

What is the IUPAC name of 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde (CID 173373397) is 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde is O=CC(S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is CGQBMMQGZFGECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3OS/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5,8,14H.
What are the key properties of 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde?
2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 220.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 173373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).