2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one

C10H13NOS — CID 154727381

IUPAC2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCc1nc2c(s1)C(=O)C(C)(C)CC2
InChIInChI=1S/C10H13NOS/c1-6-11-7-4-5-10(2,3)9(12)8(7)13-6/h4-5H2,1-3H3
InChIKeyHXWKNKFAHDRYDO-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.61
Rot. Bonds

About 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one

2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one (PubChem CID 154727381) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one
PubChem CID154727381
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC Name2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one
SMILESCc1nc2c(s1)C(=O)C(C)(C)CC2
InChIInChI=1S/C10H13NOS/c1-6-11-7-4-5-10(2,3)9(12)8(7)13-6/h4-5H2,1-3H3
InChIKeyHXWKNKFAHDRYDO-UHFFFAOYSA-N
XLogP2.61
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one (CID 154727381) is 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one is Cc1nc2c(s1)C(=O)C(C)(C)CC2.
What is the InChIKey of 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
The InChIKey is HXWKNKFAHDRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-6-11-7-4-5-10(2,3)9(12)8(7)13-6/h4-5H2,1-3H3.
What are the key properties of 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one?
2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one has a molecular weight of 195.29 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-4,5-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 154727381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).