3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole

C12H15NOS — CID 174637746

IUPAC3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole
SMILESc1ccc(CCCOC2=NSCC2)cc1
InChIInChI=1S/C12H15NOS/c1-2-5-11(6-3-1)7-4-9-14-12-8-10-15-13-12/h1-3,5-6H,4,7-10H2
InChIKeyVXVZDHPOLBDALY-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.09
Rot. Bonds4

About 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole

3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole (PubChem CID 174637746) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole.

Molecular Properties

Compound Name3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole
PubChem CID174637746
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole
SMILESc1ccc(CCCOC2=NSCC2)cc1
InChIInChI=1S/C12H15NOS/c1-2-5-11(6-3-1)7-4-9-14-12-8-10-15-13-12/h1-3,5-6H,4,7-10H2
InChIKeyVXVZDHPOLBDALY-UHFFFAOYSA-N
XLogP3.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole?
The IUPAC name of 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole (CID 174637746) is 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole.
What is the SMILES notation for 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole?
The canonical SMILES for 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole is c1ccc(CCCOC2=NSCC2)cc1.
What is the InChIKey of 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole?
The InChIKey is VXVZDHPOLBDALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-2-5-11(6-3-1)7-4-9-14-12-8-10-15-13-12/h1-3,5-6H,4,7-10H2.
What are the key properties of 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole?
3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole has a molecular weight of 221.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole is sourced from PubChem (CID 174637746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).