2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole

C12H13NS4 — CID 137470114

IUPAC2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
SMILESC/C=C(\C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS4/c1-3-9(2)8-14-17-16-12-13-10-6-4-5-7-11(10)15-12/h3-7H,8H2,1-2H3/b9-3+
InChIKeyNASJKDHYHFXLIC-YCRREMRBSA-N
MW299.51 g/mol
LogP5.65
Rot. Bonds5

About 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole

2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole (PubChem CID 137470114) has the molecular formula C12H13NS4 and a molecular weight of 299.51 g/mol. Its IUPAC name is 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
PubChem CID137470114
Molecular FormulaC12H13NS4
Molecular Weight299.51 g/mol
Exact Mass298.99
IUPAC Name2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
SMILESC/C=C(\C)CSSSc1nc2ccccc2s1
InChIInChI=1S/C12H13NS4/c1-3-9(2)8-14-17-16-12-13-10-6-4-5-7-11(10)15-12/h3-7H,8H2,1-2H3/b9-3+
InChIKeyNASJKDHYHFXLIC-YCRREMRBSA-N
XLogP5.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.51
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
CID 71325442
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;2-methylprop-2-enoic acid
CID 175321110
2-(4-methylpent-3-en-2-yldisulfanyl)-1,3-benzothiazole
CID 13131245
2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 597356
3-(1,3-benzothiazol-2-yldisulfanyl)propanoic acid
CID 54156818
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-(pent-1-en-3-yldisulfanyl)-1,3-benzothiazole
CID 59008381
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole (CID 137470114) is 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole is C/C=C(\C)CSSSc1nc2ccccc2s1.
What is the InChIKey of 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole?
The InChIKey is NASJKDHYHFXLIC-YCRREMRBSA-N. The full InChI is InChI=1S/C12H13NS4/c1-3-9(2)8-14-17-16-12-13-10-6-4-5-7-11(10)15-12/h3-7H,8H2,1-2H3/b9-3+.
What are the key properties of 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole?
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole has a molecular weight of 299.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 137470114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).