2-butylsulfanyl-1,3-benzothiazole

C11H13NS2 — CID 16838

IUPAC2-butylsulfanyl-1,3-benzothiazole
SMILESCCCCSc1nc2ccccc2s1
InChIInChI=1S/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3
InChIKeyPXSCUDKGNNWGBZ-UHFFFAOYSA-N
MW223.37 g/mol
LogP4.19
Rot. Bonds4

About 2-butylsulfanyl-1,3-benzothiazole

2-butylsulfanyl-1,3-benzothiazole (PubChem CID 16838) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 2-butylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-butylsulfanyl-1,3-benzothiazole
PubChem CID16838
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name2-butylsulfanyl-1,3-benzothiazole
SMILESCCCCSc1nc2ccccc2s1
InChIInChI=1S/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3
InChIKeyPXSCUDKGNNWGBZ-UHFFFAOYSA-N
XLogP4.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Benzothiazole
CID 7222
Accelerator CZ
CID 7232
Sodium 2-mercaptobenzothiazole
CID 3714831
Dithiazanine Iodide
CID 5702697
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
Benzo(d)thiazol-2-amine
CID 8706
3,3'-Diethylthiacarbocyanine iodide
CID 5709759
Zinc mercaptobenzothiazole
CID 9071

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1,3-benzothiazole?
The IUPAC name of 2-butylsulfanyl-1,3-benzothiazole (CID 16838) is 2-butylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-butylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-butylsulfanyl-1,3-benzothiazole is CCCCSc1nc2ccccc2s1.
What is the InChIKey of 2-butylsulfanyl-1,3-benzothiazole?
The InChIKey is PXSCUDKGNNWGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butylsulfanyl-1,3-benzothiazole?
2-butylsulfanyl-1,3-benzothiazole has a molecular weight of 223.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 16838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).