2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole

C9H11NS — CID 123390704

IUPAC2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2=CC=CC(C)C2S1
InChIInChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-6,9H,1-2H3
InChIKeyYFXUSHBARXCTFA-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.61
Rot. Bonds

About 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole

2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole (PubChem CID 123390704) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole
PubChem CID123390704
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2=CC=CC(C)C2S1
InChIInChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-6,9H,1-2H3
InChIKeyYFXUSHBARXCTFA-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole (CID 123390704) is 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole is CC1=NC2=CC=CC(C)C2S1.
What is the InChIKey of 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole?
The InChIKey is YFXUSHBARXCTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-4-3-5-8-9(6)11-7(2)10-8/h3-6,9H,1-2H3.
What are the key properties of 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole?
2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-7,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 123390704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).