2-methylsulfonylpyrimidine-5-thiol

C5H6N2O2S2 — CID 75480815

IUPAC2-methylsulfonylpyrimidine-5-thiol
SMILESCS(=O)(=O)c1ncc(S)cn1
InChIInChI=1S/C5H6N2O2S2/c1-11(8,9)5-6-2-4(10)3-7-5/h2-3,10H,1H3
InChIKeySIPJPMJIBCTVOU-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.17
Rot. Bonds1

About 2-methylsulfonylpyrimidine-5-thiol

2-methylsulfonylpyrimidine-5-thiol (PubChem CID 75480815) has the molecular formula C5H6N2O2S2 and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-methylsulfonylpyrimidine-5-thiol.

Molecular Properties

Compound Name2-methylsulfonylpyrimidine-5-thiol
PubChem CID75480815
Molecular FormulaC5H6N2O2S2
Molecular Weight190.25 g/mol
Exact Mass189.99
IUPAC Name2-methylsulfonylpyrimidine-5-thiol
SMILESCS(=O)(=O)c1ncc(S)cn1
InChIInChI=1S/C5H6N2O2S2/c1-11(8,9)5-6-2-4(10)3-7-5/h2-3,10H,1H3
InChIKeySIPJPMJIBCTVOU-UHFFFAOYSA-N
XLogP0.17
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylpyrimidine-5-thiol?
The IUPAC name of 2-methylsulfonylpyrimidine-5-thiol (CID 75480815) is 2-methylsulfonylpyrimidine-5-thiol.
What is the SMILES notation for 2-methylsulfonylpyrimidine-5-thiol?
The canonical SMILES for 2-methylsulfonylpyrimidine-5-thiol is CS(=O)(=O)c1ncc(S)cn1.
What is the InChIKey of 2-methylsulfonylpyrimidine-5-thiol?
The InChIKey is SIPJPMJIBCTVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S2/c1-11(8,9)5-6-2-4(10)3-7-5/h2-3,10H,1H3.
What are the key properties of 2-methylsulfonylpyrimidine-5-thiol?
2-methylsulfonylpyrimidine-5-thiol has a molecular weight of 190.25 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylpyrimidine-5-thiol is sourced from PubChem (CID 75480815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).