potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

C10H9KN2OS2 — CID 5102545

IUPACpotassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESO=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+]
InChIInChI=1S/C10H10N2OS2.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1
InChIKeyFZJWHXFAHJGLAZ-UHFFFAOYSA-M
MW276.43 g/mol
LogP-1.23
Rot. Bonds

About potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate

potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (PubChem CID 5102545) has the molecular formula C10H9KN2OS2 and a molecular weight of 276.43 g/mol. Its IUPAC name is potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.

Molecular Properties

Compound Namepotassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
PubChem CID5102545
Molecular FormulaC10H9KN2OS2
Molecular Weight276.43 g/mol
Exact Mass275.98
IUPAC Namepotassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
SMILESO=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+]
InChIInChI=1S/C10H10N2OS2.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1
InChIKeyFZJWHXFAHJGLAZ-UHFFFAOYSA-M
XLogP-1.23
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The IUPAC name of potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate (CID 5102545) is potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate.
What is the SMILES notation for potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The canonical SMILES for potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is O=c1[nH]c([S-])nc2sc3c(c12)CCCC3.[K+].
What is the InChIKey of potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
The InChIKey is FZJWHXFAHJGLAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2OS2.K/c13-8-7-5-3-1-2-4-6(5)15-9(7)12-10(14)11-8;/h1-4H2,(H2,11,12,13,14);/q;+1/p-1.
What are the key properties of potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate?
potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate has a molecular weight of 276.43 g/mol, XLogP of -1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate is sourced from PubChem (CID 5102545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).