1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)

C178H230F12O19S18 — CID 158161127

About 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)

1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene) (PubChem CID 158161127) has the molecular formula C178H230F12O19S18 and a molecular weight of 3478.96 g/mol. Its IUPAC name is 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene).

Molecular Properties

• Compound Name: 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)
• PubChem CID: 158161127
• Molecular Formula: C178H230F12O19S18
• Molecular Weight: 3478.96 g/mol
• Exact Mass: 3475.18
• IUPAC Name: 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)
• SMILES: CCCCOc1ccc(CC)cc1.CCCCOc1cccc(SC)c1.CCCCOc1ccccc1SC.CCOc1ccc(SC(F)(F)F)cc1.CCOc1ccc(SC(F)(F)F)cc1.CCOc1ccc(SC)cc1.CCOc1ccc(SC)cc1.CCOc1cccc(SC)c1.CCOc1cccc(SC)c1.CCOc1ccccc1SC.CCOc1ccccc1SC.CCSc1ccc(OC(F)(F)F)cc1.CCSc1ccc(OC(F)(F)F)cc1.CCSc1ccc(OC)cc1.CCSc1ccc(OC)cc1.CCSc1cccc(OC)c1.CCSc1cccc(OC)c1.CCSc1ccccc1OC.CCSc1ccccc1OC
• InChI: InChI=1S/C12H18O.2C11H16OS.4C9H9F3OS.12C9H12OS/c1-3-5-10-13-12-8-6-11(4-2)7-9-12;1-3-4-9-12-10-7-5-6-8-11(10)13-2;1-3-4-8-12-10-6-5-7-11(9-10)13-2;2*1-2-14-8-5-3-7(4-6-8)13-9(10,11)12;2*1-2-13-7-3-5-8(6-4-7)14-9(10,11)12;2*1-3-10-8-4-6-9(11-2)7-5-8;2*1-3-11-9-6-4-8(10-2)5-7-9;2*1-3-10-8-5-4-6-9(7-8)11-2;2*1-3-11-9-6-4-5-8(7-9)10-2;2*1-3-10-8-6-4-5-7-9(8)11-2;2*1-3-11-9-7-5-4-6-8(9)10-2/h6-9H,3-5,10H2,1-2H3;5-8H,3-4,9H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;4*3-6H,2H2,1H3;12*4-7H,3H2,1-2H3
• InChIKey: FWHBJAZXBKTEFL-UHFFFAOYSA-N
• XLogP: 59.08
• TPSA: 175.37 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 63
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3478.96
LogP ≤ 5	59.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)?

The IUPAC name of 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene) (CID 158161127) is 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene).

What is the SMILES notation for 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)?

The canonical SMILES for 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene) is CCCCOc1ccc(CC)cc1.CCCCOc1cccc(SC)c1.CCCCOc1ccccc1SC.CCOc1ccc(SC(F)(F)F)cc1.CCOc1ccc(SC(F)(F)F)cc1.CCOc1ccc(SC)cc1.CCOc1ccc(SC)cc1.CCOc1cccc(SC)c1.CCOc1cccc(SC)c1.CCOc1ccccc1SC.CCOc1ccccc1SC.CCSc1ccc(OC(F)(F)F)cc1.CCSc1ccc(OC(F)(F)F)cc1.CCSc1ccc(OC)cc1.CCSc1ccc(OC)cc1.CCSc1cccc(OC)c1.CCSc1cccc(OC)c1.CCSc1ccccc1OC.CCSc1ccccc1OC.

What is the InChIKey of 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)?

The InChIKey is FWHBJAZXBKTEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O.2C11H16OS.4C9H9F3OS.12C9H12OS/c1-3-5-10-13-12-8-6-11(4-2)7-9-12;1-3-4-9-12-10-7-5-6-8-11(10)13-2;1-3-4-8-12-10-6-5-7-11(9-10)13-2;2*1-2-14-8-5-3-7(4-6-8)13-9(10,11)12;2*1-2-13-7-3-5-8(6-4-7)14-9(10,11)12;2*1-3-10-8-4-6-9(11-2)7-5-8;2*1-3-11-9-6-4-8(10-2)5-7-9;2*1-3-10-8-5-4-6-9(7-8)11-2;2*1-3-11-9-6-4-5-8(7-9)10-2;2*1-3-10-8-6-4-5-7-9(8)11-2;2*1-3-11-9-7-5-4-6-8(9)10-2/h6-9H,3-5,10H2,1-2H3;5-8H,3-4,9H2,1-2H3;5-7,9H,3-4,8H2,1-2H3;4*3-6H,2H2,1H3;12*4-7H,3H2,1-2H3.

What are the key properties of 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene)?

1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene) has a molecular weight of 3478.96 g/mol, XLogP of 59.08, 63 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-4-ethylbenzene;1-butoxy-2-methylsulfanylbenzene;1-butoxy-3-methylsulfanylbenzene;bis(1-ethoxy-2-methylsulfanylbenzene);bis(1-ethoxy-3-methylsulfanylbenzene);bis(1-ethoxy-4-methylsulfanylbenzene);bis(1-ethoxy-4-(trifluoromethylsulfanyl)benzene);bis(1-ethylsulfanyl-2-methoxybenzene);bis(1-ethylsulfanyl-3-methoxybenzene);bis(1-ethylsulfanyl-4-methoxybenzene);bis(1-ethylsulfanyl-4-(trifluoromethoxy)benzene) is sourced from PubChem (CID 158161127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).