2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C10H14N2O2S — CID 84690562

IUPAC2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)(C)c1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C10H14N2O2S/c1-10(2,3)8-6(4-7(13)14)5-11-9(15)12-8/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyFFODNQBOCKRRRO-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.06
Rot. Bonds2

About 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84690562) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84690562
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)(C)c1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C10H14N2O2S/c1-10(2,3)8-6(4-7(13)14)5-11-9(15)12-8/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15)
InChIKeyFFODNQBOCKRRRO-UHFFFAOYSA-N
XLogP2.06
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.06
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 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84690562) is 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CC(C)(C)c1[nH]c(=S)ncc1CC(=O)O.
What is the InChIKey of 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is FFODNQBOCKRRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-10(2,3)8-6(4-7(13)14)5-11-9(15)12-8/h5H,4H2,1-3H3,(H,13,14)(H,11,12,15).
What are the key properties of 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 226.30 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84690562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).