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

C7H10NS+ — CID 173062165

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESc1[nH+]c2c(s1)CCCC2
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2/p+1
InChIKeyRMFVVPBBEDMZQI-UHFFFAOYSA-O
MW140.23 g/mol
LogP1.44
Rot. Bonds

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

4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (PubChem CID 173062165) has the molecular formula C7H10NS+ and a molecular weight of 140.23 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
PubChem CID173062165
Molecular FormulaC7H10NS+
Molecular Weight140.23 g/mol
Exact Mass140.05
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESc1[nH+]c2c(s1)CCCC2
InChIInChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2/p+1
InChIKeyRMFVVPBBEDMZQI-UHFFFAOYSA-O
XLogP1.44
TPSA14.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.44
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?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (CID 173062165) is 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium is c1[nH+]c2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The InChIKey is RMFVVPBBEDMZQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H9NS/c1-2-4-7-6(3-1)8-5-9-7/h5H,1-4H2/p+1.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium has a molecular weight of 140.23 g/mol, XLogP of 1.44, 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 is sourced from PubChem (CID 173062165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).