2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

C7H8N2O3S — CID 51060086

IUPAC2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1cnc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-4-2-8-7(9-6(4)12)13-3-5(10)11/h2H,3H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyIHRZZRVRGSSKSK-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.26
Rot. Bonds3

About 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid

2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 51060086) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID51060086
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1cnc(SCC(=O)O)[nH]c1=O
InChIInChI=1S/C7H8N2O3S/c1-4-2-8-7(9-6(4)12)13-3-5(10)11/h2H,3H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyIHRZZRVRGSSKSK-UHFFFAOYSA-N
XLogP0.26
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid (CID 51060086) is 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is Cc1cnc(SCC(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is IHRZZRVRGSSKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-4-2-8-7(9-6(4)12)13-3-5(10)11/h2H,3H2,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 200.22 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 51060086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).