4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole

C9H11NS — CID 89495238

IUPAC4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=C(C)C2N=CSC2C=C1
InChIInChI=1S/C9H11NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h3-5,8-9H,1-2H3
InChIKeyGKYKHTOARBUAIA-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.40
Rot. Bonds

About 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole

4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 89495238) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID89495238
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=C(C)C2N=CSC2C=C1
InChIInChI=1S/C9H11NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h3-5,8-9H,1-2H3
InChIKeyGKYKHTOARBUAIA-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole (CID 89495238) is 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole is CC1=C(C)C2N=CSC2C=C1.
What is the InChIKey of 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is GKYKHTOARBUAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-3-4-8-9(7(6)2)10-5-11-8/h3-5,8-9H,1-2H3.
What are the key properties of 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole?
4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 89495238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).