2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole

C10H15NS — CID 130511752

IUPAC2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole
SMILESCc1nc2c(s1)CCCC2(C)C
InChIInChI=1S/C10H15NS/c1-7-11-9-8(12-7)5-4-6-10(9,2)3/h4-6H2,1-3H3
InChIKeyVTXQGVHEZSSSFK-UHFFFAOYSA-N
MW181.30 g/mol
LogP3.07
Rot. Bonds

About 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole

2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole (PubChem CID 130511752) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole
PubChem CID130511752
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole
SMILESCc1nc2c(s1)CCCC2(C)C
InChIInChI=1S/C10H15NS/c1-7-11-9-8(12-7)5-4-6-10(9,2)3/h4-6H2,1-3H3
InChIKeyVTXQGVHEZSSSFK-UHFFFAOYSA-N
XLogP3.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole?
The IUPAC name of 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole (CID 130511752) is 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole.
What is the SMILES notation for 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole?
The canonical SMILES for 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole is Cc1nc2c(s1)CCCC2(C)C.
What is the InChIKey of 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole?
The InChIKey is VTXQGVHEZSSSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS/c1-7-11-9-8(12-7)5-4-6-10(9,2)3/h4-6H2,1-3H3.
What are the key properties of 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole?
2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole has a molecular weight of 181.30 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-6,7-dihydro-5H-1,3-benzothiazole is sourced from PubChem (CID 130511752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).