3-(2-pyridin-4-ylethylsulfanyl)propanal

C10H13NOS — CID 142108413

IUPAC3-(2-pyridin-4-ylethylsulfanyl)propanal
SMILESO=CCCSCCc1ccncc1
InChIInChI=1S/C10H13NOS/c12-7-1-8-13-9-4-10-2-5-11-6-3-10/h2-3,5-7H,1,4,8-9H2
InChIKeyHOCMJJVXBZWFDJ-UHFFFAOYSA-N
MW195.29 g/mol
LogP1.95
Rot. Bonds6

About 3-(2-pyridin-4-ylethylsulfanyl)propanal

3-(2-pyridin-4-ylethylsulfanyl)propanal (PubChem CID 142108413) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 3-(2-pyridin-4-ylethylsulfanyl)propanal.

Molecular Properties

Compound Name3-(2-pyridin-4-ylethylsulfanyl)propanal
PubChem CID142108413
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name3-(2-pyridin-4-ylethylsulfanyl)propanal
SMILESO=CCCSCCc1ccncc1
InChIInChI=1S/C10H13NOS/c12-7-1-8-13-9-4-10-2-5-11-6-3-10/h2-3,5-7H,1,4,8-9H2
InChIKeyHOCMJJVXBZWFDJ-UHFFFAOYSA-N
XLogP1.95
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 51.95
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

3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
CID 66219281
4-(2-ethylsulfanylethyl)pyridine
CID 2255980
3-(2-pyridin-4-ylethylsulfanyl)propanoate
CID 7047441
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696
2-pyridin-4-ylacetaldehyde
CID 18688704
4-(2-pyridin-4-ylethylsulfanyl)butan-2-amine
CID 66231916
4-(2-hydroperoxysulfanylethyl)pyridine
CID 58942791
4-[2-(3-ethoxypropylsulfanyl)ethyl]pyridine
CID 70847983
ethane;4-(2-methylsulfanylethyl)pyridine
CID 166136938
2-pyridin-4-ylethylsulfanylformic acid
CID 174570931
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propanal?
The IUPAC name of 3-(2-pyridin-4-ylethylsulfanyl)propanal (CID 142108413) is 3-(2-pyridin-4-ylethylsulfanyl)propanal.
What is the SMILES notation for 3-(2-pyridin-4-ylethylsulfanyl)propanal?
The canonical SMILES for 3-(2-pyridin-4-ylethylsulfanyl)propanal is O=CCCSCCc1ccncc1.
What is the InChIKey of 3-(2-pyridin-4-ylethylsulfanyl)propanal?
The InChIKey is HOCMJJVXBZWFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c12-7-1-8-13-9-4-10-2-5-11-6-3-10/h2-3,5-7H,1,4,8-9H2.
What are the key properties of 3-(2-pyridin-4-ylethylsulfanyl)propanal?
3-(2-pyridin-4-ylethylsulfanyl)propanal has a molecular weight of 195.29 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyridin-4-ylethylsulfanyl)propanal is sourced from PubChem (CID 142108413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).