CID 68747406

C4H6N2NaO2S — CID 68747406

IUPAC—
SMILESCn1cc(S(=O)O)cn1.[Na]
InChIInChI=1S/C4H6N2O2S.Na/c1-6-3-4(2-5-6)9(7)8;/h2-3H,1H3,(H,7,8);
InChIKeyHSMWEDJKXKZGLW-UHFFFAOYSA-N
MW169.16 g/mol
LogP-0.38
Rot. Bonds1

About CID 68747406

CID 68747406 (PubChem CID 68747406) has the molecular formula C4H6N2NaO2S and a molecular weight of 169.16 g/mol.

Molecular Properties

Compound NameCID 68747406
PubChem CID68747406
Molecular FormulaC4H6N2NaO2S
Molecular Weight169.16 g/mol
Exact Mass169.00
IUPAC Name—
SMILESCn1cc(S(=O)O)cn1.[Na]
InChIInChI=1S/C4H6N2O2S.Na/c1-6-3-4(2-5-6)9(7)8;/h2-3H,1H3,(H,7,8);
InChIKeyHSMWEDJKXKZGLW-UHFFFAOYSA-N
XLogP-0.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpyrazole-4-carboxylate
CID 6979031
1-methylpyrazole-4-sulfonyl bromide
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1,4-dimethylpyrazole
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3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazine-8-sulfinic acid
CID 71197167
N-[4,6-dichloro-5-(trifluoromethyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfinamide
CID 163247524
3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
fluoromethane;1-methylpyrazole-4-carboxamide
CID 158051819
4-but-1-en-2-yl-1-methylpyrazole
CID 89160989
1-(1-methylpyrazol-4-yl)-3-methylsulfanylpropan-1-one
CID 105082349
1-(1-methylpyrazol-4-yl)sulfanylbutan-2-one
CID 62041072
4-[4-(1-methylpyrazol-4-yl)buta-1,3-diynyl]benzoic acid
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(1-methylpyrazol-4-yl)boronic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 68747406?
The IUPAC name of CID 68747406 (CID 68747406) is not available.
What is the SMILES notation for CID 68747406?
The canonical SMILES for CID 68747406 is Cn1cc(S(=O)O)cn1.[Na].
What is the InChIKey of CID 68747406?
The InChIKey is HSMWEDJKXKZGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S.Na/c1-6-3-4(2-5-6)9(7)8;/h2-3H,1H3,(H,7,8);.
What are the key properties of CID 68747406?
CID 68747406 has a molecular weight of 169.16 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68747406 is sourced from PubChem (CID 68747406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).