2-prop-2-enyl-6-sulfonyl-1H-pyrimidine

C7H8N2O2S — CID 88615562

IUPAC2-prop-2-enyl-6-sulfonyl-1H-pyrimidine
SMILESC=CCc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-2-3-6-8-5-4-7(9-6)12(10)11/h2,4-5H,1,3H2,(H,8,9)
InChIKeyRVNYVVJANXGYPY-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.55
Rot. Bonds2

About 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine

2-prop-2-enyl-6-sulfonyl-1H-pyrimidine (PubChem CID 88615562) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine.

Molecular Properties

Compound Name2-prop-2-enyl-6-sulfonyl-1H-pyrimidine
PubChem CID88615562
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name2-prop-2-enyl-6-sulfonyl-1H-pyrimidine
SMILESC=CCc1nccc(=S(=O)=O)[nH]1
InChIInChI=1S/C7H8N2O2S/c1-2-3-6-8-5-4-7(9-6)12(10)11/h2,4-5H,1,3H2,(H,8,9)
InChIKeyRVNYVVJANXGYPY-UHFFFAOYSA-N
XLogP0.55
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine?
The IUPAC name of 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine (CID 88615562) is 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine.
What is the SMILES notation for 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine?
The canonical SMILES for 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine is C=CCc1nccc(=S(=O)=O)[nH]1.
What is the InChIKey of 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine?
The InChIKey is RVNYVVJANXGYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-2-3-6-8-5-4-7(9-6)12(10)11/h2,4-5H,1,3H2,(H,8,9).
What are the key properties of 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine?
2-prop-2-enyl-6-sulfonyl-1H-pyrimidine has a molecular weight of 184.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-6-sulfonyl-1H-pyrimidine is sourced from PubChem (CID 88615562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).