6-methyl-3a,4-dihydro-1,3-benzothiazole

C8H9NS — CID 123577998

IUPAC6-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=CCC2N=CSC2=C1
InChIInChI=1S/C8H9NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2,4-5,7H,3H2,1H3
InChIKeyPNNDEUCVXCFHBY-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.36
Rot. Bonds

About 6-methyl-3a,4-dihydro-1,3-benzothiazole

6-methyl-3a,4-dihydro-1,3-benzothiazole (PubChem CID 123577998) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 6-methyl-3a,4-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-methyl-3a,4-dihydro-1,3-benzothiazole
PubChem CID123577998
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name6-methyl-3a,4-dihydro-1,3-benzothiazole
SMILESCC1=CCC2N=CSC2=C1
InChIInChI=1S/C8H9NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2,4-5,7H,3H2,1H3
InChIKeyPNNDEUCVXCFHBY-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Trifluoromethyl)-3a,4-dihydro-1,3-benzothiazole
CID 163851995
7-Fluoro-4-methyl-3a,4-dihydro-1,3-benzothiazole
CID 170767517
3a,4-Dihydro-1,3-benzothiazole
CID 18006087
3a,7a-Dihydro-1,3-benzothiazole
CID 21134416
3aH-cyclopenta[g][1,3]benzothiazole
CID 53653157
5-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 57790257
5-Tert-butyl-3a,7a-dihydro-1,3-benzothiazole
CID 59199718
6-Propan-2-yl-3a,7a-dihydro-1,3-benzothiazole
CID 59529715
2,5-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 60099158
6-Methyl-3a,7a-dihydro-1,3-benzothiazole
CID 68074517
6,7a-dimethyl-3aH-1,3-benzothiazole
CID 89075789
5,6-Dimethyl-3a,7a-dihydro-1,3-benzothiazole
CID 89495209

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4-dihydro-1,3-benzothiazole?
The IUPAC name of 6-methyl-3a,4-dihydro-1,3-benzothiazole (CID 123577998) is 6-methyl-3a,4-dihydro-1,3-benzothiazole.
What is the SMILES notation for 6-methyl-3a,4-dihydro-1,3-benzothiazole?
The canonical SMILES for 6-methyl-3a,4-dihydro-1,3-benzothiazole is CC1=CCC2N=CSC2=C1.
What is the InChIKey of 6-methyl-3a,4-dihydro-1,3-benzothiazole?
The InChIKey is PNNDEUCVXCFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2,4-5,7H,3H2,1H3.
What are the key properties of 6-methyl-3a,4-dihydro-1,3-benzothiazole?
6-methyl-3a,4-dihydro-1,3-benzothiazole has a molecular weight of 151.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4-dihydro-1,3-benzothiazole is sourced from PubChem (CID 123577998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).