4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol

C8H11NOS — CID 46784931

IUPAC4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol
SMILESOCc1nc2c(s1)CCCC2
InChIInChI=1S/C8H11NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h10H,1-5H2
InChIKeyMZQZKCUGRSNVFJ-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.51
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol

4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol (PubChem CID 46784931) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol
PubChem CID46784931
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol
SMILESOCc1nc2c(s1)CCCC2
InChIInChI=1S/C8H11NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h10H,1-5H2
InChIKeyMZQZKCUGRSNVFJ-UHFFFAOYSA-N
XLogP1.51
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol?
The IUPAC name of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol (CID 46784931) is 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol?
The canonical SMILES for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol is OCc1nc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol?
The InChIKey is MZQZKCUGRSNVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c10-5-8-9-6-3-1-2-4-7(6)11-8/h10H,1-5H2.
What are the key properties of 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol?
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol has a molecular weight of 169.25 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanol is sourced from PubChem (CID 46784931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).