2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

C8H11NS — CID 12696967

IUPAC2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nc2c(s1)CCCC2
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H2,1H3
InChIKeyDQMSQXZUGHBBDL-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.33
Rot. Bonds

About 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole

2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 12696967) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID12696967
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCc1nc2c(s1)CCCC2
InChIInChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H2,1H3
InChIKeyDQMSQXZUGHBBDL-UHFFFAOYSA-N
XLogP2.33
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 12696967) is 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is Cc1nc2c(s1)CCCC2.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is DQMSQXZUGHBBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H2,1H3.
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 153.25 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 12696967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).