2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole

C12H13NS — CID 154211583

IUPAC2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole
SMILESCC1NC2=c3ccccc3=CCC2S1
InChIInChI=1S/C12H13NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-6,8,11,13H,7H2,1H3
InChIKeyDLGYVCFKFUZWJL-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.03
Rot. Bonds

About 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole

2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole (PubChem CID 154211583) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole
PubChem CID154211583
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole
SMILESCC1NC2=c3ccccc3=CCC2S1
InChIInChI=1S/C12H13NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-6,8,11,13H,7H2,1H3
InChIKeyDLGYVCFKFUZWJL-UHFFFAOYSA-N
XLogP1.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole?
The IUPAC name of 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole (CID 154211583) is 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole.
What is the SMILES notation for 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole?
The canonical SMILES for 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole is CC1NC2=c3ccccc3=CCC2S1.
What is the InChIKey of 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole?
The InChIKey is DLGYVCFKFUZWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-8-13-12-10-5-3-2-4-9(10)6-7-11(12)14-8/h2-6,8,11,13H,7H2,1H3.
What are the key properties of 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole?
2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole has a molecular weight of 203.31 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3a,4-tetrahydrobenzo[e][1,3]benzothiazole is sourced from PubChem (CID 154211583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).