2,4,5,6-tetrahydro-1,3-benzothiazole

C7H9NS — CID 19000519

IUPAC2,4,5,6-tetrahydro-1,3-benzothiazole
SMILESC1=C2SCN=C2CCC1
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h4H,1-3,5H2
InChIKeyKWZMVDFHILSZKS-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.20
Rot. Bonds

About 2,4,5,6-tetrahydro-1,3-benzothiazole

2,4,5,6-tetrahydro-1,3-benzothiazole (PubChem CID 19000519) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 2,4,5,6-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,5,6-tetrahydro-1,3-benzothiazole
PubChem CID19000519
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name2,4,5,6-tetrahydro-1,3-benzothiazole
SMILESC1=C2SCN=C2CCC1
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h4H,1-3,5H2
InChIKeyKWZMVDFHILSZKS-UHFFFAOYSA-N
XLogP2.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2,4,5,6-tetrahydro-1,3-benzothiazole (CID 19000519) is 2,4,5,6-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2,4,5,6-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2,4,5,6-tetrahydro-1,3-benzothiazole is C1=C2SCN=C2CCC1.
What is the InChIKey of 2,4,5,6-tetrahydro-1,3-benzothiazole?
The InChIKey is KWZMVDFHILSZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h4H,1-3,5H2.
What are the key properties of 2,4,5,6-tetrahydro-1,3-benzothiazole?
2,4,5,6-tetrahydro-1,3-benzothiazole has a molecular weight of 139.22 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 19000519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).