3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal

C10H8F3IOS — CID 134638522

IUPAC3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
SMILESO=CCCc1c(I)cccc1SC(F)(F)F
InChIInChI=1S/C10H8F3IOS/c11-10(12,13)16-9-5-1-4-8(14)7(9)3-2-6-15/h1,4-6H,2-3H2
InChIKeyJESSNOQZXLPNIY-UHFFFAOYSA-N
MW360.14 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal

3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal (PubChem CID 134638522) has the molecular formula C10H8F3IOS and a molecular weight of 360.14 g/mol. Its IUPAC name is 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
PubChem CID134638522
Molecular FormulaC10H8F3IOS
Molecular Weight360.14 g/mol
Exact Mass359.93
IUPAC Name3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal
SMILESO=CCCc1c(I)cccc1SC(F)(F)F
InChIInChI=1S/C10H8F3IOS/c11-10(12,13)16-9-5-1-4-8(14)7(9)3-2-6-15/h1,4-6H,2-3H2
InChIKeyJESSNOQZXLPNIY-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(trifluoromethylsulfanyl)phenyl]propanal
CID 166641171
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-[2-iodo-3-(trifluoromethoxy)phenyl]propanal
CID 134638221
3-[2-(difluoromethyl)-3-iodophenyl]propanal
CID 134621173
2-(trifluoromethylsulfanyl)benzaldehyde
CID 2777842
1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
3-[2-hydroxy-6-(trifluoromethyl)phenyl]propanal
CID 117310513
1-(3-bromopropyl)-2-iodo-3-(trifluoromethylsulfanyl)benzene
CID 118809748
2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene
CID 166641262
3-(2,6-dimethylphenyl)propanal
CID 73014071

Frequently Asked Questions

What is the IUPAC name of 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal?
The IUPAC name of 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal (CID 134638522) is 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal.
What is the SMILES notation for 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal?
The canonical SMILES for 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal is O=CCCc1c(I)cccc1SC(F)(F)F.
What is the InChIKey of 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal?
The InChIKey is JESSNOQZXLPNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IOS/c11-10(12,13)16-9-5-1-4-8(14)7(9)3-2-6-15/h1,4-6H,2-3H2.
What are the key properties of 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal?
3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal has a molecular weight of 360.14 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-iodo-6-(trifluoromethylsulfanyl)phenyl]propanal is sourced from PubChem (CID 134638522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).