2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole

C11H13NS3 — CID 172743335

IUPAC2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
SMILESCCCCC1=Nc2ccccc2S1(=S)=S
InChIInChI=1S/C11H13NS3/c1-2-3-8-11-12-9-6-4-5-7-10(9)15(11,13)14/h4-7H,2-3,8H2,1H3
InChIKeyJJTKCQWGBJGUPC-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.36
Rot. Bonds3

About 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole

2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole (PubChem CID 172743335) has the molecular formula C11H13NS3 and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole.

Molecular Properties

Compound Name2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
PubChem CID172743335
Molecular FormulaC11H13NS3
Molecular Weight255.43 g/mol
Exact Mass255.02
IUPAC Name2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole
SMILESCCCCC1=Nc2ccccc2S1(=S)=S
InChIInChI=1S/C11H13NS3/c1-2-3-8-11-12-9-6-4-5-7-10(9)15(11,13)14/h4-7H,2-3,8H2,1H3
InChIKeyJJTKCQWGBJGUPC-UHFFFAOYSA-N
XLogP3.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-4H-3,1-benzoxazine
CID 10726326
1-dodecylsulfanyl-1-sulfanyl-1,3-benzothiazole
CID 177311385
CID 159940559
CID 159940559
2-pentyl-1,3-benzothiazole 1-oxide
CID 70492421
2-octylquinoline-3,4-dione
CID 75580776
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
1-methyl-2-pentylbenzene
CID 524553
2,3-dibutylquinoxaline
CID 14641798
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
9,10-dibutylanthracene
CID 605822
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole?
The IUPAC name of 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole (CID 172743335) is 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole.
What is the SMILES notation for 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole?
The canonical SMILES for 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole is CCCCC1=Nc2ccccc2S1(=S)=S.
What is the InChIKey of 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole?
The InChIKey is JJTKCQWGBJGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS3/c1-2-3-8-11-12-9-6-4-5-7-10(9)15(11,13)14/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole?
2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole has a molecular weight of 255.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-bis(sulfanylidene)-1,3-benzothiazole is sourced from PubChem (CID 172743335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).