2-(2-methylpyrimidin-5-yl)ethanethioic S-acid

C7H8N2OS — CID 87294413

IUPAC2-(2-methylpyrimidin-5-yl)ethanethioic S-acid
SMILESCc1ncc(CC(=O)S)cn1
InChIInChI=1S/C7H8N2OS/c1-5-8-3-6(4-9-5)2-7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCRJOUHKXPZRDBL-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.78
Rot. Bonds2

About 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid

2-(2-methylpyrimidin-5-yl)ethanethioic S-acid (PubChem CID 87294413) has the molecular formula C7H8N2OS and a molecular weight of 168.22 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid.

Molecular Properties

Compound Name2-(2-methylpyrimidin-5-yl)ethanethioic S-acid
PubChem CID87294413
Molecular FormulaC7H8N2OS
Molecular Weight168.22 g/mol
Exact Mass168.04
IUPAC Name2-(2-methylpyrimidin-5-yl)ethanethioic S-acid
SMILESCc1ncc(CC(=O)S)cn1
InChIInChI=1S/C7H8N2OS/c1-5-8-3-6(4-9-5)2-7(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCRJOUHKXPZRDBL-UHFFFAOYSA-N
XLogP0.78
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid?
The IUPAC name of 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid (CID 87294413) is 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid.
What is the SMILES notation for 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid?
The canonical SMILES for 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid is Cc1ncc(CC(=O)S)cn1.
What is the InChIKey of 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid?
The InChIKey is CRJOUHKXPZRDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2OS/c1-5-8-3-6(4-9-5)2-7(10)11/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid?
2-(2-methylpyrimidin-5-yl)ethanethioic S-acid has a molecular weight of 168.22 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-5-yl)ethanethioic S-acid is sourced from PubChem (CID 87294413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).