(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate

C7H6N4O3S2 — CID 146571726

IUPAC(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate
SMILESO=S(=O)([O-])C[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C7H6N4O3S2/c12-16(13,14)5-11-4-6(15-10-11)7-8-2-1-3-9-7/h1-4H,5H2
InChIKeyNBJSTDXSPOLUCI-UHFFFAOYSA-N
MW258.28 g/mol
LogP-0.61
Rot. Bonds3

About (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate

(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate (PubChem CID 146571726) has the molecular formula C7H6N4O3S2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate.

Molecular Properties

Compound Name(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate
PubChem CID146571726
Molecular FormulaC7H6N4O3S2
Molecular Weight258.28 g/mol
Exact Mass257.99
IUPAC Name(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate
SMILESO=S(=O)([O-])C[n+]1cc(-c2ncccn2)sn1
InChIInChI=1S/C7H6N4O3S2/c12-16(13,14)5-11-4-6(15-10-11)7-8-2-1-3-9-7/h1-4H,5H2
InChIKeyNBJSTDXSPOLUCI-UHFFFAOYSA-N
XLogP-0.61
TPSA99.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate?
The IUPAC name of (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate (CID 146571726) is (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate.
What is the SMILES notation for (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate?
The canonical SMILES for (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate is O=S(=O)([O-])C[n+]1cc(-c2ncccn2)sn1.
What is the InChIKey of (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate?
The InChIKey is NBJSTDXSPOLUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O3S2/c12-16(13,14)5-11-4-6(15-10-11)7-8-2-1-3-9-7/h1-4H,5H2.
What are the key properties of (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate?
(5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate has a molecular weight of 258.28 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-pyrimidin-2-ylthiadiazol-3-ium-3-yl)methanesulfonate is sourced from PubChem (CID 146571726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).