2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole

C12H18ClNS — CID 103961308

IUPAC2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole
SMILESCC1(C)Cc2nc(CCl)sc2C(C)(C)C1
InChIInChI=1S/C12H18ClNS/c1-11(2)5-8-10(12(3,4)7-11)15-9(6-13)14-8/h5-7H2,1-4H3
InChIKeyYAFOYQWSVIMFBR-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.13
Rot. Bonds1

About 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole

2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole (PubChem CID 103961308) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole
PubChem CID103961308
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole
SMILESCC1(C)Cc2nc(CCl)sc2C(C)(C)C1
InChIInChI=1S/C12H18ClNS/c1-11(2)5-8-10(12(3,4)7-11)15-9(6-13)14-8/h5-7H2,1-4H3
InChIKeyYAFOYQWSVIMFBR-UHFFFAOYSA-N
XLogP4.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole?
The IUPAC name of 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole (CID 103961308) is 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole.
What is the SMILES notation for 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole?
The canonical SMILES for 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole is CC1(C)Cc2nc(CCl)sc2C(C)(C)C1.
What is the InChIKey of 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole?
The InChIKey is YAFOYQWSVIMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-11(2)5-8-10(12(3,4)7-11)15-9(6-13)14-8/h5-7H2,1-4H3.
What are the key properties of 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole?
2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole has a molecular weight of 243.80 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,5,7,7-tetramethyl-4,6-dihydro-1,3-benzothiazole is sourced from PubChem (CID 103961308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).