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

C8H9NS — CID 18681653

IUPAC2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2C=CC=CC2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3
InChIKeyDPVKVNPMTXXHLV-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.01
Rot. Bonds

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

2-methyl-3a,7a-dihydro-1,3-benzothiazole (PubChem CID 18681653) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is 2-methyl-3a,7a-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-3a,7a-dihydro-1,3-benzothiazole
PubChem CID18681653
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Name2-methyl-3a,7a-dihydro-1,3-benzothiazole
SMILESCC1=NC2C=CC=CC2S1
InChIInChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3
InChIKeyDPVKVNPMTXXHLV-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-3a,7a-dihydro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 166173852
CID 166173852
CID 146162012
CID 146162012
CID 21134416
CID 21134416
CID 22064067
CID 22064067
CID 57790257
CID 57790257
CID 57865914
CID 57865914
CID 58592540
CID 58592540
CID 59529715
CID 59529715
CID 60099158
CID 60099158
CID 60115648
CID 60115648
CID 67561612
CID 67561612
CID 68074517
CID 68074517

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-3a,7a-dihydro-1,3-benzothiazole (CID 18681653) is 2-methyl-3a,7a-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-3a,7a-dihydro-1,3-benzothiazole is CC1=NC2C=CC=CC2S1.
What is the InChIKey of 2-methyl-3a,7a-dihydro-1,3-benzothiazole?
The InChIKey is DPVKVNPMTXXHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5,7-8H,1H3.
What are the key properties of 2-methyl-3a,7a-dihydro-1,3-benzothiazole?
2-methyl-3a,7a-dihydro-1,3-benzothiazole has a molecular weight of 151.23 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,7a-dihydro-1,3-benzothiazole is sourced from PubChem (CID 18681653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).