2-hexylsulfonyl-4-methyl-1,3-oxazole

C10H17NO3S — CID 21329721

IUPAC2-hexylsulfonyl-4-methyl-1,3-oxazole
SMILESCCCCCCS(=O)(=O)c1nc(C)co1
InChIInChI=1S/C10H17NO3S/c1-3-4-5-6-7-15(12,13)10-11-9(2)8-14-10/h8H,3-7H2,1-2H3
InChIKeyXXFPIXBUCQHCQM-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.34
Rot. Bonds6

About 2-hexylsulfonyl-4-methyl-1,3-oxazole

2-hexylsulfonyl-4-methyl-1,3-oxazole (PubChem CID 21329721) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-hexylsulfonyl-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-hexylsulfonyl-4-methyl-1,3-oxazole
PubChem CID21329721
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name2-hexylsulfonyl-4-methyl-1,3-oxazole
SMILESCCCCCCS(=O)(=O)c1nc(C)co1
InChIInChI=1S/C10H17NO3S/c1-3-4-5-6-7-15(12,13)10-11-9(2)8-14-10/h8H,3-7H2,1-2H3
InChIKeyXXFPIXBUCQHCQM-UHFFFAOYSA-N
XLogP2.34
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexylsulfonyl-4-methyl-1,3-oxazole?
The IUPAC name of 2-hexylsulfonyl-4-methyl-1,3-oxazole (CID 21329721) is 2-hexylsulfonyl-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-hexylsulfonyl-4-methyl-1,3-oxazole?
The canonical SMILES for 2-hexylsulfonyl-4-methyl-1,3-oxazole is CCCCCCS(=O)(=O)c1nc(C)co1.
What is the InChIKey of 2-hexylsulfonyl-4-methyl-1,3-oxazole?
The InChIKey is XXFPIXBUCQHCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-4-5-6-7-15(12,13)10-11-9(2)8-14-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-hexylsulfonyl-4-methyl-1,3-oxazole?
2-hexylsulfonyl-4-methyl-1,3-oxazole has a molecular weight of 231.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfonyl-4-methyl-1,3-oxazole is sourced from PubChem (CID 21329721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).