1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione

C10H10NO3PS2 — CID 89147543

IUPAC1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione
SMILESCOP(=O)(Oc1nc2ccccc2s1)C(C)=S
InChIInChI=1S/C10H10NO3PS2/c1-7(16)15(12,13-2)14-10-11-8-5-3-4-6-9(8)17-10/h3-6H,1-2H3
InChIKeyAJQHIXLFLOEJPJ-UHFFFAOYSA-N
MW287.30 g/mol
LogP3.86
Rot. Bonds4

About 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione

1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione (PubChem CID 89147543) has the molecular formula C10H10NO3PS2 and a molecular weight of 287.30 g/mol. Its IUPAC name is 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione.

Molecular Properties

Compound Name1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione
PubChem CID89147543
Molecular FormulaC10H10NO3PS2
Molecular Weight287.30 g/mol
Exact Mass286.98
IUPAC Name1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione
SMILESCOP(=O)(Oc1nc2ccccc2s1)C(C)=S
InChIInChI=1S/C10H10NO3PS2/c1-7(16)15(12,13-2)14-10-11-8-5-3-4-6-9(8)17-10/h3-6H,1-2H3
InChIKeyAJQHIXLFLOEJPJ-UHFFFAOYSA-N
XLogP3.86
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-yl hydrogen sulfite
CID 57059233
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
O-(1,3-benzothiazol-2-yl) N,N-diethylcarbamothioate;carbamothioic S-acid
CID 87176107
(6-methoxy-1,3-benzothiazol-2-yl)oxy-methylphosphinic acid
CID 175512314
bis(1,3-benzothiazol-2-amine);phosphoric acid
CID 175581696
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
4-(1,3-benzothiazol-2-yloxy)cyclohexan-1-one
CID 138676550
zinc;bis(1,3-benzothiazol-2-amine);diacetate
CID 139065802
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione?
The IUPAC name of 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione (CID 89147543) is 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione.
What is the SMILES notation for 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione?
The canonical SMILES for 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione is COP(=O)(Oc1nc2ccccc2s1)C(C)=S.
What is the InChIKey of 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione?
The InChIKey is AJQHIXLFLOEJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10NO3PS2/c1-7(16)15(12,13-2)14-10-11-8-5-3-4-6-9(8)17-10/h3-6H,1-2H3.
What are the key properties of 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione?
1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione has a molecular weight of 287.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzothiazol-2-yloxy(methoxy)phosphoryl]ethanethione is sourced from PubChem (CID 89147543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).