sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate

C9H13N2NaO3S2 — CID 21043247

IUPACsodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate
SMILESCc1cnc(SCCCS(=O)(=O)[O-])nc1C.[Na+]
InChIInChI=1S/C9H14N2O3S2.Na/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14;/h6H,3-5H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyBKDZUCLJBCGNBI-UHFFFAOYSA-M
MW284.34 g/mol
LogP-1.88
Rot. Bonds5

About sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate

sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate (PubChem CID 21043247) has the molecular formula C9H13N2NaO3S2 and a molecular weight of 284.34 g/mol. Its IUPAC name is sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate
PubChem CID21043247
Molecular FormulaC9H13N2NaO3S2
Molecular Weight284.34 g/mol
Exact Mass284.03
IUPAC Namesodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate
SMILESCc1cnc(SCCCS(=O)(=O)[O-])nc1C.[Na+]
InChIInChI=1S/C9H14N2O3S2.Na/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14;/h6H,3-5H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyBKDZUCLJBCGNBI-UHFFFAOYSA-M
XLogP-1.88
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-2-(methylsulfonyl)pyrimidine
CID 2772379
2-Chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
CID 105456939
5-Ethynyl-6-methyl-2-methylthio-pyrimidine
CID 10749545
2-(Methanesulfonyl)-4-methylpyrimidine-5-carbonitrile
CID 13114191
6-(isopropylsulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 90585434
N-[[(2R)-1,1-dioxothian-2-yl]methyl]-4,5-dimethylpyrimidin-2-amine
CID 164635216
4-Methyl-2-methylsulfonyl-5-(trifluoromethyl)pyrimidine
CID 123371274
4-[5-Methyl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
CID 130244046
Ethane;4-methyl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine
CID 144428425
4-Methyl-2-methylsulfinyl-5-(trifluoromethyl)pyrimidine
CID 169845837
2-Ethylsulfanyl-4-(trifluoromethyl)pyrimidine;methanesulfonic acid
CID 172751474
2-Methyl-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
CID 15264190

Frequently Asked Questions

What is the IUPAC name of sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate?
The IUPAC name of sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate (CID 21043247) is sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate.
What is the SMILES notation for sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate?
The canonical SMILES for sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate is Cc1cnc(SCCCS(=O)(=O)[O-])nc1C.[Na+].
What is the InChIKey of sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate?
The InChIKey is BKDZUCLJBCGNBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O3S2.Na/c1-7-6-10-9(11-8(7)2)15-4-3-5-16(12,13)14;/h6H,3-5H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate?
sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate has a molecular weight of 284.34 g/mol, XLogP of -1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4,5-dimethylpyrimidin-2-yl)sulfanylpropane-1-sulfonate is sourced from PubChem (CID 21043247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).