6-cycloheptyl-1,3-benzothiazole

C14H17NS — CID 173169792

IUPAC6-cycloheptyl-1,3-benzothiazole
SMILESc1nc2ccc(C3CCCCCC3)cc2s1
InChIInChI=1S/C14H17NS/c1-2-4-6-11(5-3-1)12-7-8-13-14(9-12)16-10-15-13/h7-11H,1-6H2
InChIKeyAHFUOVICSOGASF-UHFFFAOYSA-N
MW231.36 g/mol
LogP4.73
Rot. Bonds1

About 6-cycloheptyl-1,3-benzothiazole

6-cycloheptyl-1,3-benzothiazole (PubChem CID 173169792) has the molecular formula C14H17NS and a molecular weight of 231.36 g/mol. Its IUPAC name is 6-cycloheptyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-cycloheptyl-1,3-benzothiazole
PubChem CID173169792
Molecular FormulaC14H17NS
Molecular Weight231.36 g/mol
Exact Mass231.11
IUPAC Name6-cycloheptyl-1,3-benzothiazole
SMILESc1nc2ccc(C3CCCCCC3)cc2s1
InChIInChI=1S/C14H17NS/c1-2-4-6-11(5-3-1)12-7-8-13-14(9-12)16-10-15-13/h7-11H,1-6H2
InChIKeyAHFUOVICSOGASF-UHFFFAOYSA-N
XLogP4.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cycloheptyl-1,3-benzothiazole?
The IUPAC name of 6-cycloheptyl-1,3-benzothiazole (CID 173169792) is 6-cycloheptyl-1,3-benzothiazole.
What is the SMILES notation for 6-cycloheptyl-1,3-benzothiazole?
The canonical SMILES for 6-cycloheptyl-1,3-benzothiazole is c1nc2ccc(C3CCCCCC3)cc2s1.
What is the InChIKey of 6-cycloheptyl-1,3-benzothiazole?
The InChIKey is AHFUOVICSOGASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS/c1-2-4-6-11(5-3-1)12-7-8-13-14(9-12)16-10-15-13/h7-11H,1-6H2.
What are the key properties of 6-cycloheptyl-1,3-benzothiazole?
6-cycloheptyl-1,3-benzothiazole has a molecular weight of 231.36 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cycloheptyl-1,3-benzothiazole is sourced from PubChem (CID 173169792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).