3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid

C8H11NO2S — CID 19041043

IUPAC3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSC1C=CC=CN1
InChIInChI=1S/C8H11NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5,7,9H,4,6H2,(H,10,11)
InChIKeyIAPSVZLAXDUVKO-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.19
Rot. Bonds4

About 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid

3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid (PubChem CID 19041043) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid
PubChem CID19041043
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSC1C=CC=CN1
InChIInChI=1S/C8H11NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5,7,9H,4,6H2,(H,10,11)
InChIKeyIAPSVZLAXDUVKO-UHFFFAOYSA-N
XLogP1.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid (CID 19041043) is 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid is O=C(O)CCSC1C=CC=CN1.
What is the InChIKey of 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid?
The InChIKey is IAPSVZLAXDUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5,7,9H,4,6H2,(H,10,11).
What are the key properties of 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid?
3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid has a molecular weight of 185.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydropyridin-2-ylsulfanyl)propanoic acid is sourced from PubChem (CID 19041043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).