2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal

C17H15F3O2S — CID 170782869

IUPAC2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal
SMILESCOc1ccccc1SC(C=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-22-15-4-2-3-5-16(15)23-14(11-21)10-12-6-8-13(9-7-12)17(18,19)20/h2-9,11,14H,10H2,1H3
InChIKeyKKICWCATRGSSRA-UHFFFAOYSA-N
MW340.37 g/mol
LogP4.62
Rot. Bonds6

About 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal

2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 170782869) has the molecular formula C17H15F3O2S and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal
PubChem CID170782869
Molecular FormulaC17H15F3O2S
Molecular Weight340.37 g/mol
Exact Mass340.07
IUPAC Name2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal
SMILESCOc1ccccc1SC(C=O)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H15F3O2S/c1-22-15-4-2-3-5-16(15)23-14(11-21)10-12-6-8-13(9-7-12)17(18,19)20/h2-9,11,14H,10H2,1H3
InChIKeyKKICWCATRGSSRA-UHFFFAOYSA-N
XLogP4.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal (CID 170782869) is 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal is COc1ccccc1SC(C=O)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is KKICWCATRGSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S/c1-22-15-4-2-3-5-16(15)23-14(11-21)10-12-6-8-13(9-7-12)17(18,19)20/h2-9,11,14H,10H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal?
2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 340.37 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 170782869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).