1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole

C16H24N2S2 — CID 3073863

IUPAC1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1CCSSCCn1c(C)ccc1C
InChIInChI=1S/C16H24N2S2/c1-13-5-6-14(2)17(13)9-11-19-20-12-10-18-15(3)7-8-16(18)4/h5-8H,9-12H2,1-4H3
InChIKeyYWKHALMQISZVBE-UHFFFAOYSA-N
MW308.52 g/mol
LogP4.60
Rot. Bonds7

About 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole

1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole (PubChem CID 3073863) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole.

Molecular Properties

Compound Name1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole
PubChem CID3073863
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole
SMILESCc1ccc(C)n1CCSSCCn1c(C)ccc1C
InChIInChI=1S/C16H24N2S2/c1-13-5-6-14(2)17(13)9-11-19-20-12-10-18-15(3)7-8-16(18)4/h5-8H,9-12H2,1-4H3
InChIKeyYWKHALMQISZVBE-UHFFFAOYSA-N
XLogP4.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-Trimethylpyrrole
CID 70260
1H-Pyrrole, 1-ethyl-2,5-dimethyl-
CID 78741
2,5-Dimethyl-1-octadecylpyrrole
CID 459071
1-Butyl-2,5-dimethyl-1H-pyrrole
CID 527528
1-Cyclohexyl-2,5-dimethyl-1h-pyrrole
CID 472065
1H-Pyrrole-1-ethanethiol, 2,5-dimethyl-
CID 3073864
1-methyl-2-[(1-methyl-1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 6424797
1,1'-Hexane-1,6-diylbis(2,5-dimethyl-1h-pyrrole)
CID 247629
1,4-Bis(2,5-dimethyl-1H-pyrrol-1-yl)benzene
CID 459086
1-Hexyl-2,5-dimethyl-pyrrole
CID 463880
2,5-Dimethyl-1-propyl-1H-pyrrole
CID 527547
1H-Pyrrole-1-ethanethiol, 2-ethyl-5-methyl-
CID 3073859

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole?
The IUPAC name of 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole (CID 3073863) is 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole.
What is the SMILES notation for 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole?
The canonical SMILES for 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole is Cc1ccc(C)n1CCSSCCn1c(C)ccc1C.
What is the InChIKey of 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole?
The InChIKey is YWKHALMQISZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-13-5-6-14(2)17(13)9-11-19-20-12-10-18-15(3)7-8-16(18)4/h5-8H,9-12H2,1-4H3.
What are the key properties of 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole?
1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole has a molecular weight of 308.52 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,5-dimethylpyrrol-1-yl)ethyldisulfanyl]ethyl]-2,5-dimethylpyrrole is sourced from PubChem (CID 3073863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).