3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole

C13H19NOS — CID 118579454

IUPAC3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole
SMILESCCCCCCc1noc2c(C)sc(C)c12
InChIInChI=1S/C13H19NOS/c1-4-5-6-7-8-11-12-9(2)16-10(3)13(12)15-14-11/h4-8H2,1-3H3
InChIKeyWVUAQZGARODKEV-UHFFFAOYSA-N
MW237.37 g/mol
LogP4.63
Rot. Bonds5

About 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole

3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole (PubChem CID 118579454) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole
PubChem CID118579454
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole
SMILESCCCCCCc1noc2c(C)sc(C)c12
InChIInChI=1S/C13H19NOS/c1-4-5-6-7-8-11-12-9(2)16-10(3)13(12)15-14-11/h4-8H2,1-3H3
InChIKeyWVUAQZGARODKEV-UHFFFAOYSA-N
XLogP4.63
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole?
The IUPAC name of 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole (CID 118579454) is 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole.
What is the SMILES notation for 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole?
The canonical SMILES for 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole is CCCCCCc1noc2c(C)sc(C)c12.
What is the InChIKey of 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole?
The InChIKey is WVUAQZGARODKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-5-6-7-8-11-12-9(2)16-10(3)13(12)15-14-11/h4-8H2,1-3H3.
What are the key properties of 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole?
3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole has a molecular weight of 237.37 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-4,6-dimethylthieno[3,4-d][1,2]oxazole is sourced from PubChem (CID 118579454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).