sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate

C5H10Cl2N2NaO6PS — CID 24848769

IUPACsodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate
SMILESNc1nccs1.O=P(O)(O)CCCl.[Na+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C3H4N2S.C2H6ClO3P.ClO3.Na/c4-3-5-1-2-6-3;3-1-2-7(4,5)6;2-1(3)4;/h1-2H,(H2,4,5);1-2H2,(H2,4,5,6);;/q;;-1;+1
InChIKeyXXCVBEFRMUXQQV-UHFFFAOYSA-N
MW351.08 g/mol
LogP-5.43
Rot. Bonds2

About sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate

sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate (PubChem CID 24848769) has the molecular formula C5H10Cl2N2NaO6PS and a molecular weight of 351.08 g/mol. Its IUPAC name is sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate.

Molecular Properties

Compound Namesodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate
PubChem CID24848769
Molecular FormulaC5H10Cl2N2NaO6PS
Molecular Weight351.08 g/mol
Exact Mass349.93
IUPAC Namesodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate
SMILESNc1nccs1.O=P(O)(O)CCCl.[Na+].[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C3H4N2S.C2H6ClO3P.ClO3.Na/c4-3-5-1-2-6-3;3-1-2-7(4,5)6;2-1(3)4;/h1-2H,(H2,4,5);1-2H2,(H2,4,5,6);;/q;;-1;+1
InChIKeyXXCVBEFRMUXQQV-UHFFFAOYSA-N
XLogP-5.43
TPSA165.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 5-5.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate?
The IUPAC name of sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate (CID 24848769) is sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate.
What is the SMILES notation for sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate?
The canonical SMILES for sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate is Nc1nccs1.O=P(O)(O)CCCl.[Na+].[O-][Cl+2]([O-])[O-].
What is the InChIKey of sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate?
The InChIKey is XXCVBEFRMUXQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2S.C2H6ClO3P.ClO3.Na/c4-3-5-1-2-6-3;3-1-2-7(4,5)6;2-1(3)4;/h1-2H,(H2,4,5);1-2H2,(H2,4,5,6);;/q;;-1;+1.
What are the key properties of sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate?
sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate has a molecular weight of 351.08 g/mol, XLogP of -5.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloroethylphosphonic acid;1,3-thiazol-2-amine;chlorate is sourced from PubChem (CID 24848769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).