2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine

C31H46N2S — CID 163293439

About 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine

2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine (PubChem CID 163293439) has the molecular formula C31H46N2S and a molecular weight of 478.79 g/mol. Its IUPAC name is 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine.

Molecular Properties

• Compound Name: 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine
• PubChem CID: 163293439
• Molecular Formula: C31H46N2S
• Molecular Weight: 478.79 g/mol
• Exact Mass: 478.34
• IUPAC Name: 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine
• SMILES: C=C(CCc1cccc(CCCc2ccc(S)c(C)c2)c1)NC.C=C[C@H](CC)C1CCCCN1
• InChI: InChI=1S/C21H27NS.C10H19N/c1-16-14-19(12-13-21(16)23)8-4-6-18-7-5-9-20(15-18)11-10-17(2)22-3;1-3-9(4-2)10-7-5-6-8-11-10/h5,7,9,12-15,22-23H,2,4,6,8,10-11H2,1,3H3;3,9-11H,1,4-8H2,2H3/t;9-,10?/m.1/s1
• InChIKey: STXWWBUZCSSNRK-SHOBTPENSA-N
• XLogP: 7.47
• TPSA: 24.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine?

The IUPAC name of 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine (CID 163293439) is 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine.

What is the SMILES notation for 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine?

The canonical SMILES for 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine is C=C(CCc1cccc(CCCc2ccc(S)c(C)c2)c1)NC.C=C[C@H](CC)C1CCCCN1.

What is the InChIKey of 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine?

The InChIKey is STXWWBUZCSSNRK-SHOBTPENSA-N. The full InChI is InChI=1S/C21H27NS.C10H19N/c1-16-14-19(12-13-21(16)23)8-4-6-18-7-5-9-20(15-18)11-10-17(2)22-3;1-3-9(4-2)10-7-5-6-8-11-10/h5,7,9,12-15,22-23H,2,4,6,8,10-11H2,1,3H3;3,9-11H,1,4-8H2,2H3/t;9-,10?/m.1/s1.

What are the key properties of 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine?

2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine has a molecular weight of 478.79 g/mol, XLogP of 7.47, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[3-[3-[3-(methylamino)but-3-enyl]phenyl]propyl]benzenethiol;2-[(3S)-pent-1-en-3-yl]piperidine is sourced from PubChem (CID 163293439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).