sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate

C9H9N3NaO3PS2 — CID 23664976

IUPACsodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate
SMILESCSP(=O)([O-])SCn1nnc2ccccc2c1=O.[Na+]
InChIInChI=1S/C9H10N3O3PS2.Na/c1-17-16(14,15)18-6-12-9(13)7-4-2-3-5-8(7)10-11-12;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyLPVMNZQWKDDVDN-UHFFFAOYSA-M
MW325.29 g/mol
LogP-1.68
Rot. Bonds4

About sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate

sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate (PubChem CID 23664976) has the molecular formula C9H9N3NaO3PS2 and a molecular weight of 325.29 g/mol. Its IUPAC name is sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate.

Molecular Properties

Compound Namesodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate
PubChem CID23664976
Molecular FormulaC9H9N3NaO3PS2
Molecular Weight325.29 g/mol
Exact Mass324.97
IUPAC Namesodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate
SMILESCSP(=O)([O-])SCn1nnc2ccccc2c1=O.[Na+]
InChIInChI=1S/C9H10N3O3PS2.Na/c1-17-16(14,15)18-6-12-9(13)7-4-2-3-5-8(7)10-11-12;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyLPVMNZQWKDDVDN-UHFFFAOYSA-M
XLogP-1.68
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-[(2-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 62000335
3-[(4-hydroxyphenyl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 47262856
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2661385
4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoate
CID 7061910
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl) dihydrogen phosphate
CID 118622741
3-[[4-(methylamino)quinazolin-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 43027757
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444

Frequently Asked Questions

What is the IUPAC name of sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate?
The IUPAC name of sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate (CID 23664976) is sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate.
What is the SMILES notation for sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate?
The canonical SMILES for sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate is CSP(=O)([O-])SCn1nnc2ccccc2c1=O.[Na+].
What is the InChIKey of sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate?
The InChIKey is LPVMNZQWKDDVDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N3O3PS2.Na/c1-17-16(14,15)18-6-12-9(13)7-4-2-3-5-8(7)10-11-12;/h2-5H,6H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate?
sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate has a molecular weight of 325.29 g/mol, XLogP of -1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methylsulfanyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]phosphinate is sourced from PubChem (CID 23664976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).