3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid

C8H9NO2S2 — CID 19814670

IUPAC3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc[nH]c1=S
InChIInChI=1S/C8H9NO2S2/c10-7(11)3-5-13-6-2-1-4-9-8(6)12/h1-2,4H,3,5H2,(H,9,12)(H,10,11)
InChIKeyHROHTSAFKSBEII-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.31
Rot. Bonds4

About 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid

3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid (PubChem CID 19814670) has the molecular formula C8H9NO2S2 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
PubChem CID19814670
Molecular FormulaC8H9NO2S2
Molecular Weight215.30 g/mol
Exact Mass215.01
IUPAC Name3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1ccc[nH]c1=S
InChIInChI=1S/C8H9NO2S2/c10-7(11)3-5-13-6-2-1-4-9-8(6)12/h1-2,4H,3,5H2,(H,9,12)(H,10,11)
InChIKeyHROHTSAFKSBEII-UHFFFAOYSA-N
XLogP2.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid (CID 19814670) is 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid is O=C(O)CCSc1ccc[nH]c1=S.
What is the InChIKey of 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
The InChIKey is HROHTSAFKSBEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S2/c10-7(11)3-5-13-6-2-1-4-9-8(6)12/h1-2,4H,3,5H2,(H,9,12)(H,10,11).
What are the key properties of 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid?
3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid has a molecular weight of 215.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-sulfanylidene-1H-pyridin-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 19814670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).