7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole

C13H21NS — CID 166963477

IUPAC7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole
SMILESCCC(CC)C1=NC2CC=CC(C)C2S1
InChIInChI=1S/C13H21NS/c1-4-10(5-2)13-14-11-8-6-7-9(3)12(11)15-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyOAQYZTCUPKJAGI-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.90
Rot. Bonds3

About 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole

7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole (PubChem CID 166963477) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole
PubChem CID166963477
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole
SMILESCCC(CC)C1=NC2CC=CC(C)C2S1
InChIInChI=1S/C13H21NS/c1-4-10(5-2)13-14-11-8-6-7-9(3)12(11)15-13/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyOAQYZTCUPKJAGI-UHFFFAOYSA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.90
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 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole?
The IUPAC name of 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole (CID 166963477) is 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole is CCC(CC)C1=NC2CC=CC(C)C2S1.
What is the InChIKey of 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole?
The InChIKey is OAQYZTCUPKJAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-10(5-2)13-14-11-8-6-7-9(3)12(11)15-13/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole?
7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole has a molecular weight of 223.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-pentan-3-yl-3a,4,7,7a-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 166963477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).