1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C11H14N2O4S — CID 80730632

IUPAC1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)c(=O)[nH]c2=O)CCCS1
InChIInChI=1S/C11H14N2O4S/c1-11(3-2-4-18-11)6-13-5-7(9(15)16)8(14)12-10(13)17/h5H,2-4,6H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyRSFMNVPTIKIPOB-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.52
Rot. Bonds3

About 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 80730632) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID80730632
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCC1(Cn2cc(C(=O)O)c(=O)[nH]c2=O)CCCS1
InChIInChI=1S/C11H14N2O4S/c1-11(3-2-4-18-11)6-13-5-7(9(15)16)8(14)12-10(13)17/h5H,2-4,6H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyRSFMNVPTIKIPOB-UHFFFAOYSA-N
XLogP0.52
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 80730632) is 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is CC1(Cn2cc(C(=O)O)c(=O)[nH]c2=O)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is RSFMNVPTIKIPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-11(3-2-4-18-11)6-13-5-7(9(15)16)8(14)12-10(13)17/h5H,2-4,6H2,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 80730632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).