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

C8H10N2O3S — CID 3762111

IUPAC2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid
SMILESCc1ncc(CSCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-9-2-6(8(13)10-5)3-14-4-7(11)12/h2H,3-4H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyCMVGOYJZJYYGHA-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.40
Rot. Bonds4

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

2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid (PubChem CID 3762111) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid
PubChem CID3762111
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid
SMILESCc1ncc(CSCC(=O)O)c(=O)[nH]1
InChIInChI=1S/C8H10N2O3S/c1-5-9-2-6(8(13)10-5)3-14-4-7(11)12/h2H,3-4H2,1H3,(H,11,12)(H,9,10,13)
InChIKeyCMVGOYJZJYYGHA-UHFFFAOYSA-N
XLogP0.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid (CID 3762111) is 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid is Cc1ncc(CSCC(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid?
The InChIKey is CMVGOYJZJYYGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-9-2-6(8(13)10-5)3-14-4-7(11)12/h2H,3-4H2,1H3,(H,11,12)(H,9,10,13).
What are the key properties of 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid?
2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid has a molecular weight of 214.25 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 3762111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).