2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole

C11H11NS — CID 118616219

IUPAC2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole
SMILESC=CC(=C)C1=NC2C=CC=CC2S1
InChIInChI=1S/C11H11NS/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h3-7,9-10H,1-2H2
InChIKeyRECWXDHJEMVFGI-UHFFFAOYSA-N
MW189.28 g/mol
LogP2.74
Rot. Bonds2

About 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole

2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 118616219) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID118616219
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole
SMILESC=CC(=C)C1=NC2C=CC=CC2S1
InChIInChI=1S/C11H11NS/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h3-7,9-10H,1-2H2
InChIKeyRECWXDHJEMVFGI-UHFFFAOYSA-N
XLogP2.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole (CID 118616219) is 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole is C=CC(=C)C1=NC2C=CC=CC2S1.
What is the InChIKey of 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is RECWXDHJEMVFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-3-8(2)11-12-9-6-4-5-7-10(9)13-11/h3-7,9-10H,1-2H2.
What are the key properties of 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole?
2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 189.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 118616219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).