(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

C10H15NS — CID 162494432

IUPAC(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)[C@H]1CCCc2ncsc21
InChIInChI=1S/C10H15NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyOHMVVQFKWLKOIX-MRVPVSSYSA-N
MW181.30 g/mol
LogP3.22
Rot. Bonds1

About (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 162494432) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID162494432
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCC(C)[C@H]1CCCc2ncsc21
InChIInChI=1S/C10H15NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h6-8H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyOHMVVQFKWLKOIX-MRVPVSSYSA-N
XLogP3.22
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 162494432) is (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is CC(C)[C@H]1CCCc2ncsc21.
What is the InChIKey of (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is OHMVVQFKWLKOIX-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H15NS/c1-7(2)8-4-3-5-9-10(8)12-6-11-9/h6-8H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
(7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 181.30 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 162494432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).