dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole

C8H9NO3PS+ — CID 68800497

IUPACdihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
SMILESCc1nc2ccccc2s1.O=[P+](O)O
InChIInChI=1S/C8H7NS.HO3P/c1-6-9-7-4-2-3-5-8(7)10-6;1-4(2)3/h2-5H,1H3;(H-,1,2,3)/p+1
InChIKeyIZVVDSNTQRDJNO-UHFFFAOYSA-O
MW230.20 g/mol
LogP2.23
Rot. Bonds

About dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole

dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole (PubChem CID 68800497) has the molecular formula C8H9NO3PS+ and a molecular weight of 230.20 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
PubChem CID68800497
Molecular FormulaC8H9NO3PS+
Molecular Weight230.20 g/mol
Exact Mass230.00
IUPAC Namedihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
SMILESCc1nc2ccccc2s1.O=[P+](O)O
InChIInChI=1S/C8H7NS.HO3P/c1-6-9-7-4-2-3-5-8(7)10-6;1-4(2)3/h2-5H,1H3;(H-,1,2,3)/p+1
InChIKeyIZVVDSNTQRDJNO-UHFFFAOYSA-O
XLogP2.23
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.20
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,3-benzothiazole;urea
CID 161197769
2-methyl-1,3-benzothiazole;sulfanylurea
CID 175000494
1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850
2-methyl-1,3-benzothiazole;2-methylpyridine
CID 160647860
bromomethylbenzene;2-methyl-1,3-benzothiazole
CID 161475855
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
2-chloro-1,3-benzothiazole;5-chloro-2-methyl-1,3-benzothiazole
CID 23179407
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43952349
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
5-methoxy-2-methyl-1,3-benzothiazole;2-methylsulfanyl-1,3-benzothiazole
CID 67304255
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
2-methyl-1,3-benzothiazole-5-carbonyl chloride
CID 45077000

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole?
The IUPAC name of dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole (CID 68800497) is dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole.
What is the SMILES notation for dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole?
The canonical SMILES for dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole is Cc1nc2ccccc2s1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole?
The InChIKey is IZVVDSNTQRDJNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7NS.HO3P/c1-6-9-7-4-2-3-5-8(7)10-6;1-4(2)3/h2-5H,1H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole?
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole has a molecular weight of 230.20 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole is sourced from PubChem (CID 68800497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).