3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene

C166H284N4O5S7 — CID 158049887

About 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene

3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene (PubChem CID 158049887) has the molecular formula C166H284N4O5S7 and a molecular weight of 2640.59 g/mol. Its IUPAC name is 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene.

Molecular Properties

• Compound Name: 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene
• PubChem CID: 158049887
• Molecular Formula: C166H284N4O5S7
• Molecular Weight: 2640.59 g/mol
• Exact Mass: 2638.01
• IUPAC Name: 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene
• SMILES: CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C/C=C/c1ccco1.CC(C)C/C=C/c1cccs1.CC(C)C/C=C/c1ncco1.CC(C)C/C=C/c1nccs1.CC(C)CC#Cc1ccco1.CC(C)CC#Cc1cccs1.CC(C)CC#Cc1ncco1.CC(C)CC#Cc1nccs1.CC(C)CCCc1ccco1.CC(C)CCCc1cccs1.CC(C)CCSc1ccccc1.CC(C)CSCc1ccccc1
• InChI: InChI=1S/2C11H16S.C10H16O.C10H14O.C10H12O.C10H16S.C10H14S.C10H12S.C9H13NO.C9H11NO.C9H13NS.C9H11NS.12C4H10/c1-10(2)8-12-9-11-6-4-3-5-7-11;1-10(2)8-9-12-11-6-4-3-5-7-11;6*1-9(2)5-3-6-10-7-4-8-11-10;4*1-8(2)4-3-5-9-10-6-7-11-9;12*1-4(2)3/h2*3-7,10H,8-9H2,1-2H3;4,7-9H,3,5-6H2,1-2H3;3-4,6-9H,5H2,1-2H3;4,7-9H,5H2,1-2H3;4,7-9H,3,5-6H2,1-2H3;3-4,6-9H,5H2,1-2H3;4,7-9H,5H2,1-2H3;3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;12*4H,1-3H3/b;;;6-3+;;;6-3+;;5-3+;;5-3+
• InChIKey: FJIRMUDTGVZCBZ-BKMYDKCESA-N
• XLogP: 57.85
• TPSA: 117.26 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2640.59
LogP ≤ 5	57.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene?

The IUPAC name of 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene (CID 158049887) is 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene.

What is the SMILES notation for 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene?

The canonical SMILES for 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene is CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C/C=C/c1ccco1.CC(C)C/C=C/c1cccs1.CC(C)C/C=C/c1ncco1.CC(C)C/C=C/c1nccs1.CC(C)CC#Cc1ccco1.CC(C)CC#Cc1cccs1.CC(C)CC#Cc1ncco1.CC(C)CC#Cc1nccs1.CC(C)CCCc1ccco1.CC(C)CCCc1cccs1.CC(C)CCSc1ccccc1.CC(C)CSCc1ccccc1.

What is the InChIKey of 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene?

The InChIKey is FJIRMUDTGVZCBZ-BKMYDKCESA-N. The full InChI is InChI=1S/2C11H16S.C10H16O.C10H14O.C10H12O.C10H16S.C10H14S.C10H12S.C9H13NO.C9H11NO.C9H13NS.C9H11NS.12C4H10/c1-10(2)8-12-9-11-6-4-3-5-7-11;1-10(2)8-9-12-11-6-4-3-5-7-11;6*1-9(2)5-3-6-10-7-4-8-11-10;4*1-8(2)4-3-5-9-10-6-7-11-9;12*1-4(2)3/h2*3-7,10H,8-9H2,1-2H3;4,7-9H,3,5-6H2,1-2H3;3-4,6-9H,5H2,1-2H3;4,7-9H,5H2,1-2H3;4,7-9H,3,5-6H2,1-2H3;3-4,6-9H,5H2,1-2H3;4,7-9H,5H2,1-2H3;3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;12*4H,1-3H3/b;;;6-3+;;;6-3+;;5-3+;;5-3+;;;;;;;;;;;;;.

What are the key properties of 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene?

3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene has a molecular weight of 2640.59 g/mol, XLogP of 57.85, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutylsulfanylbenzene;2-[(E)-4-methylpent-1-enyl]furan;2-[(E)-4-methylpent-1-enyl]-1,3-oxazole;2-[(E)-4-methylpent-1-enyl]-1,3-thiazole;2-[(E)-4-methylpent-1-enyl]thiophene;2-(4-methylpentyl)furan;2-(4-methylpentyl)thiophene;2-(4-methylpent-1-ynyl)furan;2-(4-methylpent-1-ynyl)-1,3-oxazole;2-(4-methylpent-1-ynyl)-1,3-thiazole;2-(4-methylpent-1-ynyl)thiophene;dodecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene is sourced from PubChem (CID 158049887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).