2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid

C8H10N2O4S — CID 71277141

IUPAC2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H10N2O4S/c1-2-4(7(12)13)15-5-3-9-8(14)10-6(5)11/h3-4H,2H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyCMVYYGMWWUDXJX-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.02
Rot. Bonds4

About 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid

2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid (PubChem CID 71277141) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
PubChem CID71277141
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1c[nH]c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C8H10N2O4S/c1-2-4(7(12)13)15-5-3-9-8(14)10-6(5)11/h3-4H,2H2,1H3,(H,12,13)(H2,9,10,11,14)
InChIKeyCMVYYGMWWUDXJX-UHFFFAOYSA-N
XLogP0.02
TPSA103.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid (CID 71277141) is 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid is CCC(Sc1c[nH]c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid?
The InChIKey is CMVYYGMWWUDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-2-4(7(12)13)15-5-3-9-8(14)10-6(5)11/h3-4H,2H2,1H3,(H,12,13)(H2,9,10,11,14).
What are the key properties of 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid?
2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid has a molecular weight of 230.24 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-1H-pyrimidin-5-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 71277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).