methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate

C9H12N2O3S — CID 171830297

IUPACmethyl (5-cyclopropylpyrazin-2-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc(C2CC2)cn1
InChIInChI=1S/C9H12N2O3S/c1-14-15(12,13)6-8-4-11-9(5-10-8)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyHCUKOPULQWUZCE-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.83
Rot. Bonds4

About methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate

methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate (PubChem CID 171830297) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (5-cyclopropylpyrazin-2-yl)methanesulfonate
PubChem CID171830297
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Namemethyl (5-cyclopropylpyrazin-2-yl)methanesulfonate
SMILESCOS(=O)(=O)Cc1cnc(C2CC2)cn1
InChIInChI=1S/C9H12N2O3S/c1-14-15(12,13)6-8-4-11-9(5-10-8)7-2-3-7/h4-5,7H,2-3,6H2,1H3
InChIKeyHCUKOPULQWUZCE-UHFFFAOYSA-N
XLogP0.83
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate?
The IUPAC name of methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate (CID 171830297) is methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate.
What is the SMILES notation for methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate?
The canonical SMILES for methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate is COS(=O)(=O)Cc1cnc(C2CC2)cn1.
What is the InChIKey of methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate?
The InChIKey is HCUKOPULQWUZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-14-15(12,13)6-8-4-11-9(5-10-8)7-2-3-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate?
methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate has a molecular weight of 228.27 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-cyclopropylpyrazin-2-yl)methanesulfonate is sourced from PubChem (CID 171830297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).