methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C7H10N2O4S2 — CID 139062271

IUPACmethylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCS(C)=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S.C2H6OS/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3/h1H,(H,9,10)(H2,6,7,8,11);1-2H3
InChIKeyQLNBGRAMUGVNNQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.13
Rot. Bonds1

About methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 139062271) has the molecular formula C7H10N2O4S2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Namemethylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID139062271
Molecular FormulaC7H10N2O4S2
Molecular Weight250.30 g/mol
Exact Mass250.01
IUPAC Namemethylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESCS(C)=O.O=C(O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C5H4N2O3S.C2H6OS/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3/h1H,(H,9,10)(H2,6,7,8,11);1-2H3
InChIKeyQLNBGRAMUGVNNQ-UHFFFAOYSA-N
XLogP0.13
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Thiouracil-5-carboxylic acid
CID 3002041
5-Carboxyuracil dimethyl sulfoxide monosolvate
CID 139062268
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid dimethylformamide monosolvate
CID 139062270
4-Oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 139062273
1-Methyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 19063374
3-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 19063379
1-Ethyl-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 87162027
1-(Methylaminomethyl)-4-oxo-2-sulfanylidenepyrimidine-5-carboxylic acid
CID 88405899
3-(methylaminomethyl)-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 88405900
3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
CID 141160868

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 139062271) is methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is CS(C)=O.O=C(O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is QLNBGRAMUGVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S.C2H6OS/c8-3-2(4(9)10)1-6-5(11)7-3;1-4(2)3/h1H,(H,9,10)(H2,6,7,8,11);1-2H3.
What are the key properties of methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 0.13, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 139062271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).