2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole

C9H11NS — CID 123154980

IUPAC2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=CCC2N=C(C)SC2=C1
InChIInChI=1S/C9H11NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,8H,4H2,1-2H3
InChIKeyDTFWSXXUZKHBRO-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.75
Rot. Bonds

About 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole

2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole (PubChem CID 123154980) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole
PubChem CID123154980
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=CCC2N=C(C)SC2=C1
InChIInChI=1S/C9H11NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,8H,4H2,1-2H3
InChIKeyDTFWSXXUZKHBRO-UHFFFAOYSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole (CID 123154980) is 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole is CC1=CCC2N=C(C)SC2=C1.
What is the InChIKey of 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is DTFWSXXUZKHBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3,5,8H,4H2,1-2H3.
What are the key properties of 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole?
2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 123154980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).