6-methyl-3a,7a-dihydro-1,2-benzothiazole

C8H9NS — CID 166956333

IUPAC6-methyl-3a,7a-dihydro-1,2-benzothiazole
SMILESCC1=CC2SN=CC2C=C1
InChIInChI=1S/C8H9NS/c1-6-2-3-7-5-9-10-8(7)4-6/h2-5,7-8H,1H3
InChIKeyVZIYEAJXQROCIQ-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.22
Rot. Bonds

About 6-methyl-3a,7a-dihydro-1,2-benzothiazole

6-methyl-3a,7a-dihydro-1,2-benzothiazole (PubChem CID 166956333) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 6-methyl-3a,7a-dihydro-1,2-benzothiazole.

Molecular Properties

Compound Name6-methyl-3a,7a-dihydro-1,2-benzothiazole
PubChem CID166956333
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name6-methyl-3a,7a-dihydro-1,2-benzothiazole
SMILESCC1=CC2SN=CC2C=C1
InChIInChI=1S/C8H9NS/c1-6-2-3-7-5-9-10-8(7)4-6/h2-5,7-8H,1H3
InChIKeyVZIYEAJXQROCIQ-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3a,7a-Dihydro-1,2-benzothiazole
CID 17860154
3a,4-Dihydro-1,2-benzothiazole
CID 19352959
3a,7a-Dihydro-1,2-benzothiazol-6-ylmethanamine
CID 112712029
3a,7a-Dihydro-1,2-benzothiazol-5-ylmethanamine
CID 112712030
2-(3a,7a-Dihydro-1,2-benzothiazol-6-yl)ethanamine
CID 112712327
2-(3a,7a-Dihydro-1,2-benzothiazol-5-yl)ethanamine
CID 112712328

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,7a-dihydro-1,2-benzothiazole?
The IUPAC name of 6-methyl-3a,7a-dihydro-1,2-benzothiazole (CID 166956333) is 6-methyl-3a,7a-dihydro-1,2-benzothiazole.
What is the SMILES notation for 6-methyl-3a,7a-dihydro-1,2-benzothiazole?
The canonical SMILES for 6-methyl-3a,7a-dihydro-1,2-benzothiazole is CC1=CC2SN=CC2C=C1.
What is the InChIKey of 6-methyl-3a,7a-dihydro-1,2-benzothiazole?
The InChIKey is VZIYEAJXQROCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-2-3-7-5-9-10-8(7)4-6/h2-5,7-8H,1H3.
What are the key properties of 6-methyl-3a,7a-dihydro-1,2-benzothiazole?
6-methyl-3a,7a-dihydro-1,2-benzothiazole has a molecular weight of 151.23 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,7a-dihydro-1,2-benzothiazole is sourced from PubChem (CID 166956333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).