5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide

C21H39NO3S2 — CID 57300998

About 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide

5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide (PubChem CID 57300998) has the molecular formula C21H39NO3S2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
• PubChem CID: 57300998
• Molecular Formula: C21H39NO3S2
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.24
• IUPAC Name: 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide
• SMILES: CCCCCCSCC1C2CCC(O2)C1CCSC(C)CCCC(=O)NO
• InChI: InChI=1S/C21H39NO3S2/c1-3-4-5-6-13-26-15-18-17(19-10-11-20(18)25-19)12-14-27-16(2)8-7-9-21(23)22-24/h16-20,24H,3-15H2,1-2H3,(H,22,23)
• InChIKey: MMBBGQQRJBDAID-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide?

The IUPAC name of 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide (CID 57300998) is 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide.

What is the SMILES notation for 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide?

The canonical SMILES for 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide is CCCCCCSCC1C2CCC(O2)C1CCSC(C)CCCC(=O)NO.

What is the InChIKey of 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide?

The InChIKey is MMBBGQQRJBDAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO3S2/c1-3-4-5-6-13-26-15-18-17(19-10-11-20(18)25-19)12-14-27-16(2)8-7-9-21(23)22-24/h16-20,24H,3-15H2,1-2H3,(H,22,23).

What are the key properties of 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide?

5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide has a molecular weight of 417.68 g/mol, XLogP of 5.28, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(hexylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxyhexanamide is sourced from PubChem (CID 57300998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).