sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole

C8H9N2NaO3S — CID 52945043

IUPACsodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole
SMILESNS([O-])(O)Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H10N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4,11-12H,5,9H2;/q;+1/p-1
InChIKeyDZCBKRDFZWJGAR-UHFFFAOYSA-M
MW236.23 g/mol
LogP-1.39
Rot. Bonds2

About sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole

sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole (PubChem CID 52945043) has the molecular formula C8H9N2NaO3S and a molecular weight of 236.23 g/mol. Its IUPAC name is sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole.

Molecular Properties

Compound Namesodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole
PubChem CID52945043
Molecular FormulaC8H9N2NaO3S
Molecular Weight236.23 g/mol
Exact Mass236.02
IUPAC Namesodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole
SMILESNS([O-])(O)Cc1noc2ccccc12.[Na+]
InChIInChI=1S/C8H10N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4,11-12H,5,9H2;/q;+1/p-1
InChIKeyDZCBKRDFZWJGAR-UHFFFAOYSA-M
XLogP-1.39
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole?
The IUPAC name of sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole (CID 52945043) is sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole.
What is the SMILES notation for sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole?
The canonical SMILES for sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole is NS([O-])(O)Cc1noc2ccccc12.[Na+].
What is the InChIKey of sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole?
The InChIKey is DZCBKRDFZWJGAR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O3S.Na/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7;/h1-4,11-12H,5,9H2;/q;+1/p-1.
What are the key properties of sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole?
sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole has a molecular weight of 236.23 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(amino-hydroxy-oxido-λ4-sulfanyl)methyl]-1,2-benzoxazole is sourced from PubChem (CID 52945043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).