5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole

C11H11NS — CID 19090345

IUPAC5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
SMILESc1nc2cc3c(cc2s1)CCCC3
InChIInChI=1S/C11H11NS/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2
InChIKeyCGASZLQNHVDEFC-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.18
Rot. Bonds

About 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole

5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole (PubChem CID 19090345) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole.

Molecular Properties

Compound Name5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
PubChem CID19090345
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole
SMILESc1nc2cc3c(cc2s1)CCCC3
InChIInChI=1S/C11H11NS/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2
InChIKeyCGASZLQNHVDEFC-UHFFFAOYSA-N
XLogP3.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The IUPAC name of 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole (CID 19090345) is 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole.
What is the SMILES notation for 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The canonical SMILES for 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole is c1nc2cc3c(cc2s1)CCCC3.
What is the InChIKey of 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
The InChIKey is CGASZLQNHVDEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h5-7H,1-4H2.
What are the key properties of 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole?
5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole has a molecular weight of 189.28 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydrobenzo[f][1,3]benzothiazole is sourced from PubChem (CID 19090345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).