3,5-dimethyl-2,3-dihydro-1,2-benzothiazole

C9H11NS — CID 58047185

IUPAC3,5-dimethyl-2,3-dihydro-1,2-benzothiazole
SMILESCc1ccc2c(c1)C(C)NS2
InChIInChI=1S/C9H11NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5,7,10H,1-2H3
InChIKeyZGWVQLFSIVVDNO-UHFFFAOYSA-N
MW165.26 g/mol
LogP2.67
Rot. Bonds

About 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole

3,5-dimethyl-2,3-dihydro-1,2-benzothiazole (PubChem CID 58047185) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole.

Molecular Properties

Compound Name3,5-dimethyl-2,3-dihydro-1,2-benzothiazole
PubChem CID58047185
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name3,5-dimethyl-2,3-dihydro-1,2-benzothiazole
SMILESCc1ccc2c(c1)C(C)NS2
InChIInChI=1S/C9H11NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5,7,10H,1-2H3
InChIKeyZGWVQLFSIVVDNO-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.67
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 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole?
The IUPAC name of 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole (CID 58047185) is 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole.
What is the SMILES notation for 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole?
The canonical SMILES for 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole is Cc1ccc2c(c1)C(C)NS2.
What is the InChIKey of 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole?
The InChIKey is ZGWVQLFSIVVDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-6-3-4-9-8(5-6)7(2)10-11-9/h3-5,7,10H,1-2H3.
What are the key properties of 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole?
3,5-dimethyl-2,3-dihydro-1,2-benzothiazole has a molecular weight of 165.26 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2,3-dihydro-1,2-benzothiazole is sourced from PubChem (CID 58047185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).