2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole

C12H21NOS — CID 22891090

IUPAC2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole
SMILESCC(C)CCSCc1ncc(C(C)C)o1
InChIInChI=1S/C12H21NOS/c1-9(2)5-6-15-8-12-13-7-11(14-12)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyAFRPUJBUKJLLCP-UHFFFAOYSA-N
MW227.37 g/mol
LogP4.08
Rot. Bonds6

About 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole

2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole (PubChem CID 22891090) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole.

Molecular Properties

Compound Name2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole
PubChem CID22891090
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole
SMILESCC(C)CCSCc1ncc(C(C)C)o1
InChIInChI=1S/C12H21NOS/c1-9(2)5-6-15-8-12-13-7-11(14-12)10(3)4/h7,9-10H,5-6,8H2,1-4H3
InChIKeyAFRPUJBUKJLLCP-UHFFFAOYSA-N
XLogP4.08
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 54.08
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 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole?
The IUPAC name of 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole (CID 22891090) is 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole.
What is the SMILES notation for 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole?
The canonical SMILES for 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole is CC(C)CCSCc1ncc(C(C)C)o1.
What is the InChIKey of 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole?
The InChIKey is AFRPUJBUKJLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-9(2)5-6-15-8-12-13-7-11(14-12)10(3)4/h7,9-10H,5-6,8H2,1-4H3.
What are the key properties of 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole?
2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole has a molecular weight of 227.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanylmethyl)-5-propan-2-yl-1,3-oxazole is sourced from PubChem (CID 22891090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).