5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole

C14H19NS2 — CID 166999244

IUPAC5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Cc1ccc2sc(SC(C)C)nc2c1
InChIInChI=1S/C14H19NS2/c1-9(2)7-11-5-6-13-12(8-11)15-14(17-13)16-10(3)4/h5-6,8-10H,7H2,1-4H3
InChIKeyMDDWFEORABXFDT-UHFFFAOYSA-N
MW265.45 g/mol
LogP5.00
Rot. Bonds4

About 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole

5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole (PubChem CID 166999244) has the molecular formula C14H19NS2 and a molecular weight of 265.45 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole
PubChem CID166999244
Molecular FormulaC14H19NS2
Molecular Weight265.45 g/mol
Exact Mass265.10
IUPAC Name5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole
SMILESCC(C)Cc1ccc2sc(SC(C)C)nc2c1
InChIInChI=1S/C14H19NS2/c1-9(2)7-11-5-6-13-12(8-11)15-14(17-13)16-10(3)4/h5-6,8-10H,7H2,1-4H3
InChIKeyMDDWFEORABXFDT-UHFFFAOYSA-N
XLogP5.00
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The IUPAC name of 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole (CID 166999244) is 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole.
What is the SMILES notation for 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The canonical SMILES for 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole is CC(C)Cc1ccc2sc(SC(C)C)nc2c1.
What is the InChIKey of 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole?
The InChIKey is MDDWFEORABXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NS2/c1-9(2)7-11-5-6-13-12(8-11)15-14(17-13)16-10(3)4/h5-6,8-10H,7H2,1-4H3.
What are the key properties of 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole?
5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole has a molecular weight of 265.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-propan-2-ylsulfanyl-1,3-benzothiazole is sourced from PubChem (CID 166999244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).