3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole

C10H15NS — CID 154304382

IUPAC3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole
SMILESCCN1CSC2=CC=C(C)CC21
InChIInChI=1S/C10H15NS/c1-3-11-7-12-10-5-4-8(2)6-9(10)11/h4-5,9H,3,6-7H2,1-2H3
InChIKeyIICFFKGLVDTCDQ-UHFFFAOYSA-N
MW181.30 g/mol
LogP2.62
Rot. Bonds1

About 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole

3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole (PubChem CID 154304382) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole
PubChem CID154304382
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole
SMILESCCN1CSC2=CC=C(C)CC21
InChIInChI=1S/C10H15NS/c1-3-11-7-12-10-5-4-8(2)6-9(10)11/h4-5,9H,3,6-7H2,1-2H3
InChIKeyIICFFKGLVDTCDQ-UHFFFAOYSA-N
XLogP2.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-ethyl-5-methyl-3a,4-dihydro-2H-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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole?
The IUPAC name of 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole (CID 154304382) is 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole is CCN1CSC2=CC=C(C)CC21.
What is the InChIKey of 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole?
The InChIKey is IICFFKGLVDTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-11-7-12-10-5-4-8(2)6-9(10)11/h4-5,9H,3,6-7H2,1-2H3.
What are the key properties of 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole?
3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole has a molecular weight of 181.30 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-methyl-3a,4-dihydro-2H-1,3-benzothiazole is sourced from PubChem (CID 154304382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).