3-octyl-2,3-dihydro-1,2-thiazole

C11H21NS — CID 175870093

IUPAC3-octyl-2,3-dihydro-1,2-thiazole
SMILESCCCCCCCCC1C=CSN1
InChIInChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h9-12H,2-8H2,1H3
InChIKeyXPPNEBMINAXTJE-UHFFFAOYSA-N
MW199.36 g/mol
LogP3.87
Rot. Bonds7

About 3-octyl-2,3-dihydro-1,2-thiazole

3-octyl-2,3-dihydro-1,2-thiazole (PubChem CID 175870093) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 3-octyl-2,3-dihydro-1,2-thiazole.

Molecular Properties

Compound Name3-octyl-2,3-dihydro-1,2-thiazole
PubChem CID175870093
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name3-octyl-2,3-dihydro-1,2-thiazole
SMILESCCCCCCCCC1C=CSN1
InChIInChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h9-12H,2-8H2,1H3
InChIKeyXPPNEBMINAXTJE-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octyl-2,3-dihydro-1,2-thiazole?
The IUPAC name of 3-octyl-2,3-dihydro-1,2-thiazole (CID 175870093) is 3-octyl-2,3-dihydro-1,2-thiazole.
What is the SMILES notation for 3-octyl-2,3-dihydro-1,2-thiazole?
The canonical SMILES for 3-octyl-2,3-dihydro-1,2-thiazole is CCCCCCCCC1C=CSN1.
What is the InChIKey of 3-octyl-2,3-dihydro-1,2-thiazole?
The InChIKey is XPPNEBMINAXTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-2-3-4-5-6-7-8-11-9-10-13-12-11/h9-12H,2-8H2,1H3.
What are the key properties of 3-octyl-2,3-dihydro-1,2-thiazole?
3-octyl-2,3-dihydro-1,2-thiazole has a molecular weight of 199.36 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2,3-dihydro-1,2-thiazole is sourced from PubChem (CID 175870093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).