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

C8H10N2O2S — CID 82398334

IUPAC2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccnc(=S)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-2-5(7(11)12)6-3-4-9-8(13)10-6/h3-5H,2H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyBCAFGYAWBNELMS-UHFFFAOYSA-N
MW198.25 g/mol
LogP1.72
Rot. Bonds3

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

2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid (PubChem CID 82398334) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid
PubChem CID82398334
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccnc(=S)[nH]1
InChIInChI=1S/C8H10N2O2S/c1-2-5(7(11)12)6-3-4-9-8(13)10-6/h3-5H,2H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyBCAFGYAWBNELMS-UHFFFAOYSA-N
XLogP1.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 51.72
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

2-methyl-2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
CID 82398333
2-(2-sulfanylidene-1H-pyrimidin-6-yl)propanoic acid
CID 82406696
2-(2-Thioxo-2,3-dihydropyrimidin-4-yl)acetic acid
CID 82412499

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid?
The IUPAC name of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid (CID 82398334) is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid?
The canonical SMILES for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid is CCC(C(=O)O)c1ccnc(=S)[nH]1.
What is the InChIKey of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid?
The InChIKey is BCAFGYAWBNELMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-2-5(7(11)12)6-3-4-9-8(13)10-6/h3-5H,2H2,1H3,(H,11,12)(H,9,10,13).
What are the key properties of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid?
2-(2-sulfanylidene-1H-pyrimidin-6-yl)butanoic acid has a molecular weight of 198.25 g/mol, XLogP of 1.72, 3 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)butanoic acid is sourced from PubChem (CID 82398334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).