2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid

C7H8N2O2S — CID 82406696

IUPAC2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccnc(=S)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(6(10)11)5-2-3-8-7(12)9-5/h2-4H,1H3,(H,10,11)(H,8,9,12)
InChIKeyOVNSAALIANBRMH-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.33
Rot. Bonds2

About 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid

2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid (PubChem CID 82406696) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
PubChem CID82406696
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
SMILESCC(C(=O)O)c1ccnc(=S)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-4(6(10)11)5-2-3-8-7(12)9-5/h2-4H,1H3,(H,10,11)(H,8,9,12)
InChIKeyOVNSAALIANBRMH-UHFFFAOYSA-N
XLogP1.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 67469247
carbonic acid;6-propan-2-yl-1H-pyrimidine-2-thione
CID 68137080
carbonic acid;6-ethyl-1H-pyrimidine-2-thione
CID 68137640
2-methyl-2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
CID 82398333
2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid
CID 82398334
2-(2-Thioxo-2,3-dihydropyrimidin-4-yl)acetic acid
CID 82412499
2-(2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 82413494

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid?
The IUPAC name of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid (CID 82406696) is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid?
The canonical SMILES for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid is CC(C(=O)O)c1ccnc(=S)[nH]1.
What is the InChIKey of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid?
The InChIKey is OVNSAALIANBRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-4(6(10)11)5-2-3-8-7(12)9-5/h2-4H,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid?
2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid has a molecular weight of 184.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid is sourced from PubChem (CID 82406696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).