2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride

C7H11Cl2NS — CID 141320884

IUPAC2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride
SMILESC1=CC2=C(CC1)NCS2.Cl.Cl
InChIInChI=1S/C7H9NS.2ClH/c1-2-4-7-6(3-1)8-5-9-7;;/h2,4,8H,1,3,5H2;2*1H
InChIKeyVWUBJTAEZKQZOX-UHFFFAOYSA-N
MW212.14 g/mol
LogP2.69
Rot. Bonds

About 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride

2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride (PubChem CID 141320884) has the molecular formula C7H11Cl2NS and a molecular weight of 212.14 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride
PubChem CID141320884
Molecular FormulaC7H11Cl2NS
Molecular Weight212.14 g/mol
Exact Mass211.00
IUPAC Name2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride
SMILESC1=CC2=C(CC1)NCS2.Cl.Cl
InChIInChI=1S/C7H9NS.2ClH/c1-2-4-7-6(3-1)8-5-9-7;;/h2,4,8H,1,3,5H2;2*1H
InChIKeyVWUBJTAEZKQZOX-UHFFFAOYSA-N
XLogP2.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride?
The IUPAC name of 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride (CID 141320884) is 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride.
What is the SMILES notation for 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride?
The canonical SMILES for 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride is C1=CC2=C(CC1)NCS2.Cl.Cl.
What is the InChIKey of 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride?
The InChIKey is VWUBJTAEZKQZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS.2ClH/c1-2-4-7-6(3-1)8-5-9-7;;/h2,4,8H,1,3,5H2;2*1H.
What are the key properties of 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride?
2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride has a molecular weight of 212.14 g/mol, XLogP of 2.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1,3-benzothiazole;dihydrochloride is sourced from PubChem (CID 141320884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).