potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate

C8H11KNO2PS — CID 23722120

IUPACpotassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
SMILESCP(=O)([O-])c1nc2c(s1)CCCC2.[K+]
InChIInChI=1S/C8H12NO2PS.K/c1-12(10,11)8-9-6-4-2-3-5-7(6)13-8;/h2-5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyNWRGNIQIQFJGQK-UHFFFAOYSA-M
MW255.32 g/mol
LogP-2.08
Rot. Bonds1

About potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate

potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate (PubChem CID 23722120) has the molecular formula C8H11KNO2PS and a molecular weight of 255.32 g/mol. Its IUPAC name is potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate.

Molecular Properties

Compound Namepotassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
PubChem CID23722120
Molecular FormulaC8H11KNO2PS
Molecular Weight255.32 g/mol
Exact Mass254.99
IUPAC Namepotassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
SMILESCP(=O)([O-])c1nc2c(s1)CCCC2.[K+]
InChIInChI=1S/C8H12NO2PS.K/c1-12(10,11)8-9-6-4-2-3-5-7(6)13-8;/h2-5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyNWRGNIQIQFJGQK-UHFFFAOYSA-M
XLogP-2.08
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 2312046
4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 2312759
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]pyridin-2-amine
CID 27331649
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]naphthalen-2-amine
CID 11864598
2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 11864595
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
CID 11864683
2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
CID 112623648
2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)propan-2-amine
CID 55222989
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylalumane
CID 163887641
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279

Frequently Asked Questions

What is the IUPAC name of potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate?
The IUPAC name of potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate (CID 23722120) is potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate.
What is the SMILES notation for potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate?
The canonical SMILES for potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate is CP(=O)([O-])c1nc2c(s1)CCCC2.[K+].
What is the InChIKey of potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate?
The InChIKey is NWRGNIQIQFJGQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12NO2PS.K/c1-12(10,11)8-9-6-4-2-3-5-7(6)13-8;/h2-5H2,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate?
potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate has a molecular weight of 255.32 g/mol, XLogP of -2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate is sourced from PubChem (CID 23722120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).