sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol

C13H20N2NaO3S2+ — CID 139598100

IUPACsodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCO.S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C6H15NO3.Na/c9-7-8-5-3-1-2-4-6(5)10-7;8-4-1-7(2-5-9)3-6-10;/h1-4H,(H,8,9);8-10H,1-6H2;/q;;+1
InChIKeyYWJPYBZSWGNQMJ-UHFFFAOYSA-N
MW339.44 g/mol
LogP-1.77
Rot. Bonds6

About sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol

sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol (PubChem CID 139598100) has the molecular formula C13H20N2NaO3S2+ and a molecular weight of 339.44 g/mol. Its IUPAC name is sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Namesodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol
PubChem CID139598100
Molecular FormulaC13H20N2NaO3S2+
Molecular Weight339.44 g/mol
Exact Mass339.08
IUPAC Namesodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CCO.S=c1[nH]c2ccccc2s1.[Na+]
InChIInChI=1S/C7H5NS2.C6H15NO3.Na/c9-7-8-5-3-1-2-4-6(5)10-7;8-4-1-7(2-5-9)3-6-10;/h1-4H,(H,8,9);8-10H,1-6H2;/q;;+1
InChIKeyYWJPYBZSWGNQMJ-UHFFFAOYSA-N
XLogP-1.77
TPSA79.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-1.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol?
The IUPAC name of sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol (CID 139598100) is sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CCO.S=c1[nH]c2ccccc2s1.[Na+].
What is the InChIKey of sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol?
The InChIKey is YWJPYBZSWGNQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H15NO3.Na/c9-7-8-5-3-1-2-4-6(5)10-7;8-4-1-7(2-5-9)3-6-10;/h1-4H,(H,8,9);8-10H,1-6H2;/q;;+1.
What are the key properties of sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol?
sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol has a molecular weight of 339.44 g/mol, XLogP of -1.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 139598100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).