2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole

C10H13NS — CID 166988007

IUPAC2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=NC2CC(C)=C(C)C=C2S1
InChIInChI=1S/C10H13NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h5,9H,4H2,1-3H3
InChIKeyIFCAAMSZBQUSAD-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.14
Rot. Bonds

About 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole

2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole (PubChem CID 166988007) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole
PubChem CID166988007
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=NC2CC(C)=C(C)C=C2S1
InChIInChI=1S/C10H13NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h5,9H,4H2,1-3H3
InChIKeyIFCAAMSZBQUSAD-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole (CID 166988007) is 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole is CC1=NC2CC(C)=C(C)C=C2S1.
What is the InChIKey of 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is IFCAAMSZBQUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h5,9H,4H2,1-3H3.
What are the key properties of 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole?
2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 179.29 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 166988007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).