2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole

C13H15NS3 — CID 13131245

IUPAC2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
SMILESCC(C)=CC(C)SSc1nc2ccccc2s1
InChIInChI=1S/C13H15NS3/c1-9(2)8-10(3)16-17-13-14-11-6-4-5-7-12(11)15-13/h4-8,10H,1-3H3
InChIKeyBYCTUGVNAQTWKY-UHFFFAOYSA-N
MW281.47 g/mol
LogP5.39
Rot. Bonds4

About 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole

2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole (PubChem CID 13131245) has the molecular formula C13H15NS3 and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
PubChem CID13131245
Molecular FormulaC13H15NS3
Molecular Weight281.47 g/mol
Exact Mass281.04
IUPAC Name2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
SMILESCC(C)=CC(C)SSc1nc2ccccc2s1
InChIInChI=1S/C13H15NS3/c1-9(2)8-10(3)16-17-13-14-11-6-4-5-7-12(11)15-13/h4-8,10H,1-3H3
InChIKeyBYCTUGVNAQTWKY-UHFFFAOYSA-N
XLogP5.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
CID 71325442
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanol
CID 63814574

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole?
The IUPAC name of 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole (CID 13131245) is 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole?
The canonical SMILES for 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole is CC(C)=CC(C)SSc1nc2ccccc2s1.
What is the InChIKey of 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole?
The InChIKey is BYCTUGVNAQTWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS3/c1-9(2)8-10(3)16-17-13-14-11-6-4-5-7-12(11)15-13/h4-8,10H,1-3H3.
What are the key properties of 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole?
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole has a molecular weight of 281.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 13131245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).