3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

C10H12N3O3PS2 — CID 2268

IUPAC3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCOP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKeyCJJOSEISRRTUQB-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.00
Rot. Bonds5

About 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 2268) has the molecular formula C10H12N3O3PS2 and a molecular weight of 317.33 g/mol. Its IUPAC name is 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID2268
Molecular FormulaC10H12N3O3PS2
Molecular Weight317.33 g/mol
Exact Mass317.01
IUPAC Name3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILESCOP(=S)(OC)SCn1nnc2ccccc2c1=O
InChIInChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChIKeyCJJOSEISRRTUQB-UHFFFAOYSA-N
XLogP2.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.00
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

Azinphos-Ethyl
CID 17531
Azinphosmethyl oxon
CID 13746
3-Chloromethyl-1,2,3-benzotriaz-4-one
CID 90462
3-Methylbenzotriazin-4-one
CID 73023
3-Benzyl-1,2,3-benzotriazin-4(3H)-one
CID 610564
3-(2-Phenylethyl)-1,2,3-benzotriazin-4-one
CID 277303
3-(Hydroxymethyl)-1,2,3-benzotriazin-4(3H)-one
CID 90461
3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one
CID 4293995
3-(2-hydroxyethyl)-1,2,3-benzotriazin-4(3H)-one
CID 3780028
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-Isopropyl-1,2,3-benzotriazin-4(3H)-one
CID 589606
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl acetate
CID 646634

Frequently Asked Questions

What is the IUPAC name of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one (CID 2268) is 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one is COP(=S)(OC)SCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is CJJOSEISRRTUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3.
What are the key properties of 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one?
3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 317.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 2268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).