5-chloro-2-propa-1,2-dienylsulfonylpyrimidine

C7H5ClN2O2S — CID 12958937

IUPAC5-chloro-2-propa-1,2-dienylsulfonylpyrimidine
SMILESC=C=CS(=O)(=O)c1ncc(Cl)cn1
InChIInChI=1S/C7H5ClN2O2S/c1-2-3-13(11,12)7-9-4-6(8)5-10-7/h3-5H,1H2
InChIKeyFEXFFZBLHZLWDA-UHFFFAOYSA-N
MW216.65 g/mol
LogP1.20
Rot. Bonds2

About 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine

5-chloro-2-propa-1,2-dienylsulfonylpyrimidine (PubChem CID 12958937) has the molecular formula C7H5ClN2O2S and a molecular weight of 216.65 g/mol. Its IUPAC name is 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine.

Molecular Properties

Compound Name5-chloro-2-propa-1,2-dienylsulfonylpyrimidine
PubChem CID12958937
Molecular FormulaC7H5ClN2O2S
Molecular Weight216.65 g/mol
Exact Mass215.98
IUPAC Name5-chloro-2-propa-1,2-dienylsulfonylpyrimidine
SMILESC=C=CS(=O)(=O)c1ncc(Cl)cn1
InChIInChI=1S/C7H5ClN2O2S/c1-2-3-13(11,12)7-9-4-6(8)5-10-7/h3-5H,1H2
InChIKeyFEXFFZBLHZLWDA-UHFFFAOYSA-N
XLogP1.20
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.65
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine?
The IUPAC name of 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine (CID 12958937) is 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine.
What is the SMILES notation for 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine?
The canonical SMILES for 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine is C=C=CS(=O)(=O)c1ncc(Cl)cn1.
What is the InChIKey of 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine?
The InChIKey is FEXFFZBLHZLWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O2S/c1-2-3-13(11,12)7-9-4-6(8)5-10-7/h3-5H,1H2.
What are the key properties of 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine?
5-chloro-2-propa-1,2-dienylsulfonylpyrimidine has a molecular weight of 216.65 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propa-1,2-dienylsulfonylpyrimidine is sourced from PubChem (CID 12958937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).