3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole

C12H17NS — CID 21336519

IUPAC3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole
SMILESCc1c(C)c(C)c2c(c1C)SNC2C
InChIInChI=1S/C12H17NS/c1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h10,13H,1-5H3
InChIKeyOQBOJSUMZKJVBV-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.59
Rot. Bonds

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

3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole (PubChem CID 21336519) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole.

Molecular Properties

Compound Name3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole
PubChem CID21336519
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole
SMILESCc1c(C)c(C)c2c(c1C)SNC2C
InChIInChI=1S/C12H17NS/c1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h10,13H,1-5H3
InChIKeyOQBOJSUMZKJVBV-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole?
The IUPAC name of 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole (CID 21336519) is 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole.
What is the SMILES notation for 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole?
The canonical SMILES for 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole is Cc1c(C)c(C)c2c(c1C)SNC2C.
What is the InChIKey of 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole?
The InChIKey is OQBOJSUMZKJVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h10,13H,1-5H3.
What are the key properties of 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole?
3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole has a molecular weight of 207.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentamethyl-2,3-dihydro-1,2-benzothiazole is sourced from PubChem (CID 21336519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).