2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole

C8H11NS — CID 142249062

IUPAC2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole
SMILESCC1NC2=C(C=CCC2)S1
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-6,9H,2,4H2,1H3
InChIKeyOTAWZYZSAHQSMU-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.23
Rot. Bonds

About 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole

2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole (PubChem CID 142249062) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole
PubChem CID142249062
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole
SMILESCC1NC2=C(C=CCC2)S1
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-6,9H,2,4H2,1H3
InChIKeyOTAWZYZSAHQSMU-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-Tetrahydrobenzothiazole
CID 21985180
7-Tetrahydro-6-propylamino-benzothiazole dihydrochloride
CID 129718680
7-Tetrahydro-6-(propylamino) benzothiazole
CID 129718681
5,6,7,8-tetrahydro-2H-thiopyrano[3,2-b]pyridine
CID 66658462
2,3,4,5,6,7-Hexahydrothiopyrano[3,2-b]azepine
CID 70557525
2-Methyl-2,3,6,7-tetrahydro-1,3-benzothiazole
CID 121486631
2,5-Dimethyl-2,3,4,5-tetrahydro-1,3-benzothiazole
CID 138569579
2,3,4,5-Tetrahydro-1,3-benzothiazole;dihydrochloride
CID 141320884
2-Methyl-2,3,3a,7a-tetrahydro-1,3-benzothiazole
CID 141989622
2-Methyl-2,3,3a,4-tetrahydro-1,3-benzothiazole
CID 142272315
2-ethyl-2-methyl-3a,7a-dihydro-3H-1,3-benzothiazole
CID 142272485
ethane;4-[(2Z)-2-[(6Z)-6-ethylidenecyclohexa-2,4-dien-1-ylidene]ethyl]-2,5-dimethyl-2,3-dihydro-1,3-thiazole
CID 143039774

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole (CID 142249062) is 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole is CC1NC2=C(C=CCC2)S1.
What is the InChIKey of 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
The InChIKey is OTAWZYZSAHQSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h3,5-6,9H,2,4H2,1H3.
What are the key properties of 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole?
2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole has a molecular weight of 153.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,4,5-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 142249062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).