(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

C24H31NO2S — CID 100576109

About (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (PubChem CID 100576109) has the molecular formula C24H31NO2S and a molecular weight of 397.58 g/mol. Its IUPAC name is (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• PubChem CID: 100576109
• Molecular Formula: C24H31NO2S
• Molecular Weight: 397.58 g/mol
• Exact Mass: 397.21
• IUPAC Name: (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccccc1C
• InChI: InChI=1S/C24H31NO2S/c1-3-23(27-22-13-12-19-9-6-7-10-20(19)16-22)24(26)25-14-15-28-17-21-11-5-4-8-18(21)2/h4-5,8,11-13,16,23H,3,6-7,9-10,14-15,17H2,1-2H3,(H,25,26)/t23-/m0/s1
• InChIKey: DIYGAWRWOPYHBB-QHCPKHFHSA-N
• XLogP: 5.08
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The IUPAC name of (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (CID 100576109) is (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

What is the SMILES notation for (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The canonical SMILES for (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCCSCc1ccccc1C.

What is the InChIKey of (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

The InChIKey is DIYGAWRWOPYHBB-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31NO2S/c1-3-23(27-22-13-12-19-9-6-7-10-20(19)16-22)24(26)25-14-15-28-17-21-11-5-4-8-18(21)2/h4-5,8,11-13,16,23H,3,6-7,9-10,14-15,17H2,1-2H3,(H,25,26)/t23-/m0/s1.

What are the key properties of (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?

(2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide has a molecular weight of 397.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is sourced from PubChem (CID 100576109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).