4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride

C7H10ClNS — CID 161457962

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILES[Cl-].c1[nH+]c2c(s1)CCCC2
InChIInChI=1S/C7H9NS.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h5H,1-4H2;1H
InChIKeyWBKIMMTURKPPEK-UHFFFAOYSA-N
MW175.68 g/mol
LogP-1.55
Rot. Bonds

About 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride

4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (PubChem CID 161457962) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
PubChem CID161457962
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride
SMILES[Cl-].c1[nH+]c2c(s1)CCCC2
InChIInChI=1S/C7H9NS.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h5H,1-4H2;1H
InChIKeyWBKIMMTURKPPEK-UHFFFAOYSA-N
XLogP-1.55
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 5-1.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride (CID 161457962) is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is [Cl-].c1[nH+]c2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
The InChIKey is WBKIMMTURKPPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h5H,1-4H2;1H.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride?
4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride has a molecular weight of 175.68 g/mol, XLogP of -1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium chloride is sourced from PubChem (CID 161457962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).