2-hex-5-ynyl-1,2-benzothiazol-3-one

C13H13NOS — CID 106209056

IUPAC2-hex-5-ynyl-1,2-benzothiazol-3-one
SMILESC#CCCCCn1sc2ccccc2c1=O
InChIInChI=1S/C13H13NOS/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)16-14/h1,5-6,8-9H,3-4,7,10H2
InChIKeyMKUXNNDWJWWNPM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.87
Rot. Bonds4

About 2-hex-5-ynyl-1,2-benzothiazol-3-one

2-hex-5-ynyl-1,2-benzothiazol-3-one (PubChem CID 106209056) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-hex-5-ynyl-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-hex-5-ynyl-1,2-benzothiazol-3-one
PubChem CID106209056
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name2-hex-5-ynyl-1,2-benzothiazol-3-one
SMILESC#CCCCCn1sc2ccccc2c1=O
InChIInChI=1S/C13H13NOS/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)16-14/h1,5-6,8-9H,3-4,7,10H2
InChIKeyMKUXNNDWJWWNPM-UHFFFAOYSA-N
XLogP2.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hex-5-ynyl-1,2-benzothiazol-3-one?
The IUPAC name of 2-hex-5-ynyl-1,2-benzothiazol-3-one (CID 106209056) is 2-hex-5-ynyl-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-hex-5-ynyl-1,2-benzothiazol-3-one?
The canonical SMILES for 2-hex-5-ynyl-1,2-benzothiazol-3-one is C#CCCCCn1sc2ccccc2c1=O.
What is the InChIKey of 2-hex-5-ynyl-1,2-benzothiazol-3-one?
The InChIKey is MKUXNNDWJWWNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)16-14/h1,5-6,8-9H,3-4,7,10H2.
What are the key properties of 2-hex-5-ynyl-1,2-benzothiazol-3-one?
2-hex-5-ynyl-1,2-benzothiazol-3-one has a molecular weight of 231.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-5-ynyl-1,2-benzothiazol-3-one is sourced from PubChem (CID 106209056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).