3-pyridin-3-ylpropyl 2-sulfanylbutanoate

C12H17NO2S — CID 88778268

IUPAC3-pyridin-3-ylpropyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCCc1cccnc1
InChIInChI=1S/C12H17NO2S/c1-2-11(16)12(14)15-8-4-6-10-5-3-7-13-9-10/h3,5,7,9,11,16H,2,4,6,8H2,1H3
InChIKeyNNOWYFSXBPZUCG-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.27
Rot. Bonds6

About 3-pyridin-3-ylpropyl 2-sulfanylbutanoate

3-pyridin-3-ylpropyl 2-sulfanylbutanoate (PubChem CID 88778268) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 2-sulfanylbutanoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 2-sulfanylbutanoate
PubChem CID88778268
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name3-pyridin-3-ylpropyl 2-sulfanylbutanoate
SMILESCCC(S)C(=O)OCCCc1cccnc1
InChIInChI=1S/C12H17NO2S/c1-2-11(16)12(14)15-8-4-6-10-5-3-7-13-9-10/h3,5,7,9,11,16H,2,4,6,8H2,1H3
InChIKeyNNOWYFSXBPZUCG-UHFFFAOYSA-N
XLogP2.27
TPSA39.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-pyridin-3-ylpropyl 2-(2-methoxyethoxy)acetate
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5-methyl-1-pyridin-3-ylheptan-3-one
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3-pyridin-3-ylpropyl (2R)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
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(2S)-5-pyridin-3-ylpentan-2-ol
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pyridin-3-ylmethyl 2-ethylbutanoate
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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 2-sulfanylbutanoate?
The IUPAC name of 3-pyridin-3-ylpropyl 2-sulfanylbutanoate (CID 88778268) is 3-pyridin-3-ylpropyl 2-sulfanylbutanoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 2-sulfanylbutanoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 2-sulfanylbutanoate is CCC(S)C(=O)OCCCc1cccnc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 2-sulfanylbutanoate?
The InChIKey is NNOWYFSXBPZUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-2-11(16)12(14)15-8-4-6-10-5-3-7-13-9-10/h3,5,7,9,11,16H,2,4,6,8H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 2-sulfanylbutanoate?
3-pyridin-3-ylpropyl 2-sulfanylbutanoate has a molecular weight of 239.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 2-sulfanylbutanoate is sourced from PubChem (CID 88778268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).