1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole

C12H12INOS — CID 176897418

IUPAC1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole
SMILESC#CCOc1ccc2c(c1)S(C)(I)C(C)=N2
InChIInChI=1S/C12H12INOS/c1-4-7-15-10-5-6-11-12(8-10)16(3,13)9(2)14-11/h1,5-6,8H,7H2,2-3H3
InChIKeyLGELPWSELGDTIH-UHFFFAOYSA-N
MW345.21 g/mol
LogP3.91
Rot. Bonds2

About 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole

1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole (PubChem CID 176897418) has the molecular formula C12H12INOS and a molecular weight of 345.21 g/mol. Its IUPAC name is 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole.

Molecular Properties

Compound Name1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole
PubChem CID176897418
Molecular FormulaC12H12INOS
Molecular Weight345.21 g/mol
Exact Mass344.97
IUPAC Name1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole
SMILESC#CCOc1ccc2c(c1)S(C)(I)C(C)=N2
InChIInChI=1S/C12H12INOS/c1-4-7-15-10-5-6-11-12(8-10)16(3,13)9(2)14-11/h1,5-6,8H,7H2,2-3H3
InChIKeyLGELPWSELGDTIH-UHFFFAOYSA-N
XLogP3.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole?
The IUPAC name of 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole (CID 176897418) is 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole.
What is the SMILES notation for 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole?
The canonical SMILES for 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole is C#CCOc1ccc2c(c1)S(C)(I)C(C)=N2.
What is the InChIKey of 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole?
The InChIKey is LGELPWSELGDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INOS/c1-4-7-15-10-5-6-11-12(8-10)16(3,13)9(2)14-11/h1,5-6,8H,7H2,2-3H3.
What are the key properties of 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole?
1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole has a molecular weight of 345.21 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1,2-dimethyl-6-prop-2-ynoxy-1,3-benzothiazole is sourced from PubChem (CID 176897418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).