5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole

C8H11NS — CID 143500303

IUPAC5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole
SMILESCC1C=C2NCSC2=CC1
InChIInChI=1S/C8H11NS/c1-6-2-3-8-7(4-6)9-5-10-8/h3-4,6,9H,2,5H2,1H3
InChIKeyLGQWCQGCPMAZIB-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.09
Rot. Bonds

About 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole

5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole (PubChem CID 143500303) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole
PubChem CID143500303
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole
SMILESCC1C=C2NCSC2=CC1
InChIInChI=1S/C8H11NS/c1-6-2-3-8-7(4-6)9-5-10-8/h3-4,6,9H,2,5H2,1H3
InChIKeyLGQWCQGCPMAZIB-UHFFFAOYSA-N
XLogP2.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1,3-thiazolidine
CID 143256493
(5E)-4-methylidene-5-(2-methylprop-2-enylidene)-1,3-thiazolidine
CID 143383131
Ethane;5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole
CID 143500302
2,3,5,6-Tetrahydro-1,3-benzothiazole
CID 148635223
3,5-Dimethyl-2-methylidene-5,6-dihydro-1,3-benzothiazole
CID 149175094
5-methyl-5,6-dihydro-3H-1,3-benzothiazole-2-thione
CID 163609408
7-Methyl-2,3,7,7a-tetrahydro-1,3-benzothiazole
CID 164071801
(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-1,3-thiazolidine
CID 143256494

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole?
The IUPAC name of 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole (CID 143500303) is 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole is CC1C=C2NCSC2=CC1.
What is the InChIKey of 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole?
The InChIKey is LGQWCQGCPMAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-2-3-8-7(4-6)9-5-10-8/h3-4,6,9H,2,5H2,1H3.
What are the key properties of 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole?
5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole has a molecular weight of 153.25 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,5,6-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 143500303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).