3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal

C9H8F3NOS — CID 14347987

IUPAC3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
SMILESO=CCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)7-2-3-8(13-6-7)15-5-1-4-14/h2-4,6H,1,5H2
InChIKeyMQSYNEIDBARJIQ-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.78
Rot. Bonds4

About 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal

3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal (PubChem CID 14347987) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
PubChem CID14347987
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC Name3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal
SMILESO=CCCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)7-2-3-8(13-6-7)15-5-1-4-14/h2-4,6H,1,5H2
InChIKeyMQSYNEIDBARJIQ-UHFFFAOYSA-N
XLogP2.78
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.78
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'}

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Related Compounds

4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanehydrazide
CID 55212515
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
2-methyl-N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]propan-1-amine
CID 55092132
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891
N-benzyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine
CID 62576697
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]ethanesulfonamide
CID 56785090
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-amine
CID 62579002
phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate
CID 55410300
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]cyclohexanamine
CID 62577316
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]aniline
CID 43366312
3-[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]propanal
CID 131866319
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal (CID 14347987) is 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal is O=CCCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal?
The InChIKey is MQSYNEIDBARJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c10-9(11,12)7-2-3-8(13-6-7)15-5-1-4-14/h2-4,6H,1,5H2.
What are the key properties of 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal?
3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal has a molecular weight of 235.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanal is sourced from PubChem (CID 14347987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).