5-pentan-3-yl-1,3-benzothiazole

C12H15NS — CID 142928032

IUPAC5-pentan-3-yl-1,3-benzothiazole
SMILESCCC(CC)c1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyBHDXGFPDTHAROM-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.20
Rot. Bonds3

About 5-pentan-3-yl-1,3-benzothiazole

5-pentan-3-yl-1,3-benzothiazole (PubChem CID 142928032) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 5-pentan-3-yl-1,3-benzothiazole.

Molecular Properties

Compound Name5-pentan-3-yl-1,3-benzothiazole
PubChem CID142928032
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name5-pentan-3-yl-1,3-benzothiazole
SMILESCCC(CC)c1ccc2scnc2c1
InChIInChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3
InChIKeyBHDXGFPDTHAROM-UHFFFAOYSA-N
XLogP4.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;5-propan-2-yl-1,3-benzothiazole
CID 144711218
1-(1,3-benzothiazol-5-yl)ethanol
CID 45077207
5-(difluoromethyl)-1,3-benzothiazole
CID 84660003
2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
CID 18613621
5-(3-methylbutyl)-1,3-benzothiazole
CID 58439655
6-octan-4-yl-1,3-benzothiazole
CID 170019483
azane;5-methyl-1,3-benzothiazole
CID 174920703
1,3-benzothiazol-5-yl(tributyl)stannane
CID 151446797
5-(1-piperazin-1-ylethyl)-1,3-benzothiazole;dihydrochloride
CID 127264088
1,3-benzothiazole-5-thiol
CID 14944486
1,3-benzothiazol-5-ol
CID 3596506
N,N-dimethyl-1,3-benzothiazol-5-amine
CID 22609017

Frequently Asked Questions

What is the IUPAC name of 5-pentan-3-yl-1,3-benzothiazole?
The IUPAC name of 5-pentan-3-yl-1,3-benzothiazole (CID 142928032) is 5-pentan-3-yl-1,3-benzothiazole.
What is the SMILES notation for 5-pentan-3-yl-1,3-benzothiazole?
The canonical SMILES for 5-pentan-3-yl-1,3-benzothiazole is CCC(CC)c1ccc2scnc2c1.
What is the InChIKey of 5-pentan-3-yl-1,3-benzothiazole?
The InChIKey is BHDXGFPDTHAROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-3-9(4-2)10-5-6-12-11(7-10)13-8-14-12/h5-9H,3-4H2,1-2H3.
What are the key properties of 5-pentan-3-yl-1,3-benzothiazole?
5-pentan-3-yl-1,3-benzothiazole has a molecular weight of 205.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentan-3-yl-1,3-benzothiazole is sourced from PubChem (CID 142928032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).