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

C6H6N2O2S — CID 82412499

IUPAC2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1ccnc(=S)[nH]1
InChIInChI=1S/C6H6N2O2S/c9-5(10)3-4-1-2-7-6(11)8-4/h1-2H,3H2,(H,9,10)(H,7,8,11)
InChIKeyOUOLLGBDLLNOJA-UHFFFAOYSA-N
MW170.19 g/mol
LogP0.77
Rot. Bonds2

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

2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (PubChem CID 82412499) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
PubChem CID82412499
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC Name2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESO=C(O)Cc1ccnc(=S)[nH]1
InChIInChI=1S/C6H6N2O2S/c9-5(10)3-4-1-2-7-6(11)8-4/h1-2H,3H2,(H,9,10)(H,7,8,11)
InChIKeyOUOLLGBDLLNOJA-UHFFFAOYSA-N
XLogP0.77
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 50.77
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-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (CID 82412499) is 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is O=C(O)Cc1ccnc(=S)[nH]1.
What is the InChIKey of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is OUOLLGBDLLNOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-5(10)3-4-1-2-7-6(11)8-4/h1-2H,3H2,(H,9,10)(H,7,8,11).
What are the key properties of 2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
2-(2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 170.19 g/mol, XLogP of 0.77, 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)acetic acid is sourced from PubChem (CID 82412499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).