2-prop-2-ynyl-1,2-benzothiazol-3-one

C10H7NOS — CID 53315389

IUPAC2-prop-2-ynyl-1,2-benzothiazol-3-one
SMILESC#CCn1sc2ccccc2c1=O
InChIInChI=1S/C10H7NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h1,3-6H,7H2
InChIKeyOMMASUYCUALCEV-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.70
Rot. Bonds1

About 2-prop-2-ynyl-1,2-benzothiazol-3-one

2-prop-2-ynyl-1,2-benzothiazol-3-one (PubChem CID 53315389) has the molecular formula C10H7NOS and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-prop-2-ynyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-prop-2-ynyl-1,2-benzothiazol-3-one
PubChem CID53315389
Molecular FormulaC10H7NOS
Molecular Weight189.24 g/mol
Exact Mass189.02
IUPAC Name2-prop-2-ynyl-1,2-benzothiazol-3-one
SMILESC#CCn1sc2ccccc2c1=O
InChIInChI=1S/C10H7NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h1,3-6H,7H2
InChIKeyOMMASUYCUALCEV-UHFFFAOYSA-N
XLogP1.70
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-prop-2-ynyl-1,2-benzothiazol-3-one (CID 53315389) is 2-prop-2-ynyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-prop-2-ynyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-prop-2-ynyl-1,2-benzothiazol-3-one is C#CCn1sc2ccccc2c1=O.
What is the InChIKey of 2-prop-2-ynyl-1,2-benzothiazol-3-one?
The InChIKey is OMMASUYCUALCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NOS/c1-2-7-11-10(12)8-5-3-4-6-9(8)13-11/h1,3-6H,7H2.
What are the key properties of 2-prop-2-ynyl-1,2-benzothiazol-3-one?
2-prop-2-ynyl-1,2-benzothiazol-3-one has a molecular weight of 189.24 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 53315389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).