3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole

C11H19NS — CID 176934064

IUPAC3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole
SMILESCC(C)C1SC2CCC=CC2N1C
InChIInChI=1S/C11H19NS/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4,6,8-11H,5,7H2,1-3H3
InChIKeyUZJZCMNQHSXNCL-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.73
Rot. Bonds1

About 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole

3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole (PubChem CID 176934064) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole
PubChem CID176934064
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole
SMILESCC(C)C1SC2CCC=CC2N1C
InChIInChI=1S/C11H19NS/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4,6,8-11H,5,7H2,1-3H3
InChIKeyUZJZCMNQHSXNCL-UHFFFAOYSA-N
XLogP2.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole (CID 176934064) is 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole is CC(C)C1SC2CCC=CC2N1C.
What is the InChIKey of 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole?
The InChIKey is UZJZCMNQHSXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-8(2)11-12(3)9-6-4-5-7-10(9)13-11/h4,6,8-11H,5,7H2,1-3H3.
What are the key properties of 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole?
3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole has a molecular weight of 197.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-3a,6,7,7a-tetrahydro-2H-1,3-benzothiazole is sourced from PubChem (CID 176934064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).