3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one

C25H46OS — CID 146487810

About 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one

3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one (PubChem CID 146487810) has the molecular formula C25H46OS and a molecular weight of 394.71 g/mol. Its IUPAC name is 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one.

Molecular Properties

• Compound Name: 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one
• PubChem CID: 146487810
• Molecular Formula: C25H46OS
• Molecular Weight: 394.71 g/mol
• Exact Mass: 394.33
• IUPAC Name: 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one
• SMILES: CCCCCCCCCCCCSC(CC1[C@@H](C)C=CCC1(C)C)C(C)=O
• InChI: InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-24(22(3)26)20-23-21(2)17-16-18-25(23,4)5/h16-17,21,23-24H,6-15,18-20H2,1-5H3/t21-,23?,24?/m0/s1
• InChIKey: HRPVPFGBWASQQD-KHRZNOOSSA-N
• XLogP: 8.23
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.71
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one?

The IUPAC name of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one (CID 146487810) is 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one.

What is the SMILES notation for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one?

The canonical SMILES for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one is CCCCCCCCCCCCSC(CC1[C@@H](C)C=CCC1(C)C)C(C)=O.

What is the InChIKey of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one?

The InChIKey is HRPVPFGBWASQQD-KHRZNOOSSA-N. The full InChI is InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-15-19-27-24(22(3)26)20-23-21(2)17-16-18-25(23,4)5/h16-17,21,23-24H,6-15,18-20H2,1-5H3/t21-,23?,24?/m0/s1.

What are the key properties of 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one?

3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one has a molecular weight of 394.71 g/mol, XLogP of 8.23, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one is sourced from PubChem (CID 146487810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).