2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C7H8N2O3S — CID 686779

IUPAC2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
InChIKeyHSXWQMNKBWSOSA-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.37
Rot. Bonds2

About 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 686779) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID686779
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCc1[nH]c(=S)[nH]c(=O)c1CC(=O)O
InChIInChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13)
InChIKeyHSXWQMNKBWSOSA-UHFFFAOYSA-N
XLogP0.37
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 743202
Butyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 660955
Ethyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 4639331
Ethyl (4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)acetate
CID 740356
2,3-Dihydro-5-(2-hydroxyethyl)-6-methyl-2-thioxo-1H-pyrimidin-4-one
CID 1511006
Propionic acid, 2-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-
CID 3803998
Butyl (4-methyl-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)acetate
CID 1932555
Methyl 2-(4-hydroxy-6-methyl-2-sulfanylpyrimidin-5-yl)propanoate
CID 3421458
Methyl (6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 11367878
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)pentanoic acid
CID 87214306
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetamide
CID 87721333
2-[6-(aminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl]acetic acid
CID 150275091

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 686779) is 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is Cc1[nH]c(=S)[nH]c(=O)c1CC(=O)O.
What is the InChIKey of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is HSXWQMNKBWSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-3-4(2-5(10)11)6(12)9-7(13)8-3/h2H2,1H3,(H,10,11)(H2,8,9,12,13).
What are the key properties of 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 686779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).