4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol

C11H11NS2 — CID 170478464

IUPAC4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc2ncsc2c1
InChIInChI=1S/C11H11NS2/c13-6-2-1-3-9-4-5-10-11(7-9)14-8-12-10/h1,3-5,7-8,13H,2,6H2
InChIKeyXNMRMZPSBZOPEA-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.63
Rot. Bonds3

About 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol

4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol (PubChem CID 170478464) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
PubChem CID170478464
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc2ncsc2c1
InChIInChI=1S/C11H11NS2/c13-6-2-1-3-9-4-5-10-11(7-9)14-8-12-10/h1,3-5,7-8,13H,2,6H2
InChIKeyXNMRMZPSBZOPEA-UHFFFAOYSA-N
XLogP3.63
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorobut-1-enyl)-1,3-benzothiazole
CID 170499284
3-(1,3-benzothiazol-6-yl)-N-methylprop-2-en-1-amine
CID 169473733
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
(E)-3-(1,3-benzothiazol-5-yl)prop-2-en-1-amine
CID 117281993
(1E,6E)-1,7-bis(1,3-benzothiazol-6-yl)-4-methylhepta-1,6-diene-3,5-dione
CID 73331494
4-(1,3-benzothiazol-5-yl)but-3-enoic acid
CID 170483700
4-(2-methyl-3H-benzimidazol-5-yl)but-3-ene-1-thiol
CID 170478501
2-bromo-4-(4-sulfanylbut-1-enyl)phenol
CID 170479387
4-(4-bromo-3-chlorophenyl)but-3-ene-1-thiol
CID 170479381
4-(2-methoxyquinolin-6-yl)but-3-ene-1-thiol
CID 170479131
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
CID 170477762
[2-methyl-5-(4-sulfanylbut-1-enyl)phenyl]methanol
CID 170478236

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol (CID 170478464) is 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol is SCCC=Cc1ccc2ncsc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol?
The InChIKey is XNMRMZPSBZOPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c13-6-2-1-3-9-4-5-10-11(7-9)14-8-12-10/h1,3-5,7-8,13H,2,6H2.
What are the key properties of 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol?
4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol has a molecular weight of 221.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-6-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170478464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).