2-pyridin-4-ylethylsulfanylformic acid

C8H9NO2S — CID 174570931

IUPAC2-pyridin-4-ylethylsulfanylformic acid
SMILESO=C(O)SCCc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-8(11)12-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H,10,11)
InChIKeyKZKVEXSPJXEKKU-UHFFFAOYSA-N
MW183.23 g/mol
LogP2.04
Rot. Bonds3

About 2-pyridin-4-ylethylsulfanylformic acid

2-pyridin-4-ylethylsulfanylformic acid (PubChem CID 174570931) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-pyridin-4-ylethylsulfanylformic acid.

Molecular Properties

Compound Name2-pyridin-4-ylethylsulfanylformic acid
PubChem CID174570931
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name2-pyridin-4-ylethylsulfanylformic acid
SMILESO=C(O)SCCc1ccncc1
InChIInChI=1S/C8H9NO2S/c10-8(11)12-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H,10,11)
InChIKeyKZKVEXSPJXEKKU-UHFFFAOYSA-N
XLogP2.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroperoxysulfanylethyl)pyridine
CID 58942791
3-(2-pyridin-4-ylethylsulfanyl)propanoate
CID 7047441
N-phenyl-2-(2-pyridin-4-ylethylsulfanyl)acetamide
CID 100724139
N'-benzyl-N,N'-dimethyl-N-(2-pyridin-4-ylethyl)oxamide
CID 108984872
2-[methyl(2-pyridin-4-ylethylsulfanylmethyl)amino]acetic acid
CID 66974947
ethane;4-(2-methylsulfanylethyl)pyridine
CID 166136938
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
4-(2-benzylsulfanylethyl)pyridine chloride
CID 5351696
4-(2-pyridin-4-ylethyl)pyridine;dihydrochloride
CID 131859960
4-(2-pyridin-4-ylethyl)pyridine;hydrochloride
CID 18530302
6-phenyl-1-pyridin-4-ylhexan-3-one
CID 105093114
4-(2-ethylsulfanylethyl)pyridine
CID 2255980

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethylsulfanylformic acid?
The IUPAC name of 2-pyridin-4-ylethylsulfanylformic acid (CID 174570931) is 2-pyridin-4-ylethylsulfanylformic acid.
What is the SMILES notation for 2-pyridin-4-ylethylsulfanylformic acid?
The canonical SMILES for 2-pyridin-4-ylethylsulfanylformic acid is O=C(O)SCCc1ccncc1.
What is the InChIKey of 2-pyridin-4-ylethylsulfanylformic acid?
The InChIKey is KZKVEXSPJXEKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-8(11)12-6-3-7-1-4-9-5-2-7/h1-2,4-5H,3,6H2,(H,10,11).
What are the key properties of 2-pyridin-4-ylethylsulfanylformic acid?
2-pyridin-4-ylethylsulfanylformic acid has a molecular weight of 183.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethylsulfanylformic acid is sourced from PubChem (CID 174570931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).