4,5-dibutyl-3H-1,3-oxazole-2-thione

C11H19NOS — CID 54448190

IUPAC4,5-dibutyl-3H-1,3-oxazole-2-thione
SMILESCCCCc1[nH]c(=S)oc1CCCC
InChIInChI=1S/C11H19NOS/c1-3-5-7-9-10(8-6-4-2)13-11(14)12-9/h3-8H2,1-2H3,(H,12,14)
InChIKeyWTAZZHBMDVYARY-UHFFFAOYSA-N
MW213.35 g/mol
LogP4.02
Rot. Bonds6

About 4,5-dibutyl-3H-1,3-oxazole-2-thione

4,5-dibutyl-3H-1,3-oxazole-2-thione (PubChem CID 54448190) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is 4,5-dibutyl-3H-1,3-oxazole-2-thione.

Molecular Properties

Compound Name4,5-dibutyl-3H-1,3-oxazole-2-thione
PubChem CID54448190
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name4,5-dibutyl-3H-1,3-oxazole-2-thione
SMILESCCCCc1[nH]c(=S)oc1CCCC
InChIInChI=1S/C11H19NOS/c1-3-5-7-9-10(8-6-4-2)13-11(14)12-9/h3-8H2,1-2H3,(H,12,14)
InChIKeyWTAZZHBMDVYARY-UHFFFAOYSA-N
XLogP4.02
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibutyl-3H-1,3-oxazole-2-thione?
The IUPAC name of 4,5-dibutyl-3H-1,3-oxazole-2-thione (CID 54448190) is 4,5-dibutyl-3H-1,3-oxazole-2-thione.
What is the SMILES notation for 4,5-dibutyl-3H-1,3-oxazole-2-thione?
The canonical SMILES for 4,5-dibutyl-3H-1,3-oxazole-2-thione is CCCCc1[nH]c(=S)oc1CCCC.
What is the InChIKey of 4,5-dibutyl-3H-1,3-oxazole-2-thione?
The InChIKey is WTAZZHBMDVYARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-5-7-9-10(8-6-4-2)13-11(14)12-9/h3-8H2,1-2H3,(H,12,14).
What are the key properties of 4,5-dibutyl-3H-1,3-oxazole-2-thione?
4,5-dibutyl-3H-1,3-oxazole-2-thione has a molecular weight of 213.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-3H-1,3-oxazole-2-thione is sourced from PubChem (CID 54448190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).