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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene

C153H263N3O4S7 — CID 161024692

IUPAC3-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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene
SMILESCC(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#Cc1nccs1.CC(C)CCCc1ccco1.CC(C)CCCc1cccs1.CC(C)CCSc1ccccc1.CC(C)CSCc1ccccc1
InChIInChI=1S/2C11H16S.C10H16O.C10H14O.C10H12O.C10H16S.C10H14S.C10H12S.C9H13NO.C9H13NS.C9H11NS.11C4H10/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;3*1-8(2)4-3-5-9-10-6-7-11-9;11*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;2*3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;11*4H,1-3H3/b;;;6-3+;;;6-3+;;2*5-3+;;;;;;;;;;;;
InChIKeyTYVDAXKICDUMDS-ZRVUFNDNSA-N
MW2433.27 g/mol
LogP54.12
Rot. Bonds31

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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene (PubChem CID 161024692) has the molecular formula C153H263N3O4S7 and a molecular weight of 2433.27 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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene.

Molecular Properties

Compound Name3-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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene
PubChem CID161024692
Molecular FormulaC153H263N3O4S7
Molecular Weight2433.27 g/mol
Exact Mass2430.85
IUPAC Name3-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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene
SMILESCC(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#Cc1nccs1.CC(C)CCCc1ccco1.CC(C)CCCc1cccs1.CC(C)CCSc1ccccc1.CC(C)CSCc1ccccc1
InChIInChI=1S/2C11H16S.C10H16O.C10H14O.C10H12O.C10H16S.C10H14S.C10H12S.C9H13NO.C9H13NS.C9H11NS.11C4H10/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;3*1-8(2)4-3-5-9-10-6-7-11-9;11*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;2*3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;11*4H,1-3H3/b;;;6-3+;;;6-3+;;2*5-3+;;;;;;;;;;;;
InChIKeyTYVDAXKICDUMDS-ZRVUFNDNSA-N
XLogP54.12
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002433.27
LogP ≤ 554.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene with MolForge

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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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene (CID 161024692) 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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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/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#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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene?
The InChIKey is TYVDAXKICDUMDS-ZRVUFNDNSA-N. The full InChI is InChI=1S/2C11H16S.C10H16O.C10H14O.C10H12O.C10H16S.C10H14S.C10H12S.C9H13NO.C9H13NS.C9H11NS.11C4H10/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;3*1-8(2)4-3-5-9-10-6-7-11-9;11*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;2*3,5-8H,4H2,1-2H3;6-8H,4H2,1-2H3;11*4H,1-3H3/b;;;6-3+;;;6-3+;;2*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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene has a molecular weight of 2433.27 g/mol, XLogP of 54.12, 31 rotatable bonds, 0 hydrogen bond donors, and 14 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-thiazole;2-(4-methylpent-1-ynyl)thiophene;undecakis(2-methylpropane);2-methylpropylsulfanylmethylbenzene is sourced from PubChem (CID 161024692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).