(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole

C8H9NS — CID 89367458

IUPAC(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=N[C@@H]2CC=CC=C2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5,7H,4H2,1H3/t7-/m1/s1
InChIKeyXUXQTAHHOYGSAM-SSDOTTSWSA-N
MW151.23 g/mol
LogP2.36
Rot. Bonds

About (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole

(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole (PubChem CID 89367458) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole
PubChem CID89367458
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=N[C@@H]2CC=CC=C2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5,7H,4H2,1H3/t7-/m1/s1
InChIKeyXUXQTAHHOYGSAM-SSDOTTSWSA-N
XLogP2.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole (CID 89367458) is (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole is CC1=N[C@@H]2CC=CC=C2S1.
What is the InChIKey of (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is XUXQTAHHOYGSAM-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-3,5,7H,4H2,1H3/t7-/m1/s1.
What are the key properties of (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole?
(3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 151.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-methyl-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 89367458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).