1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine

C21H33NS — CID 142208387

IUPAC1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine
SMILESC=C1CCC(/C=C/CCC2=CC=C(C)C2)N1CCSCCCC
InChIInChI=1S/C21H33NS/c1-4-5-15-23-16-14-22-19(3)11-13-21(22)9-7-6-8-20-12-10-18(2)17-20/h7,9-10,12,21H,3-6,8,11,13-17H2,1-2H3/b9-7+
InChIKeyZJAZLAANSXGIAM-VQHVLOKHSA-N
MW331.57 g/mol
LogP6.11
Rot. Bonds10

About 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine

1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine (PubChem CID 142208387) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine.

Molecular Properties

Compound Name1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine
PubChem CID142208387
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine
SMILESC=C1CCC(/C=C/CCC2=CC=C(C)C2)N1CCSCCCC
InChIInChI=1S/C21H33NS/c1-4-5-15-23-16-14-22-19(3)11-13-21(22)9-7-6-8-20-12-10-18(2)17-20/h7,9-10,12,21H,3-6,8,11,13-17H2,1-2H3/b9-7+
InChIKeyZJAZLAANSXGIAM-VQHVLOKHSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-1,3-dien-1-amine
CID 71222166
(3Z)-2-(4-methylcyclopenta-1,3-dien-1-yl)-4-[(4Z)-7-methylocta-1,4,6-trien-2-yl]-3-(4-methylpent-4-en-2-ylidene)thiomorpholine
CID 126691456
N-methyl-N-[1-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylcyclohexa-1,3-dien-1-yl]ethenyl]butan-1-amine
CID 130346545
ethane;[2-methylidene-5-[(4Z)-4-methylsulfanylhepta-4,6-dienyl]pyrrolidin-1-yl]methanethiol
CID 143738245
(2S)-1-[(4E)-4-[(R)-methylsulfinyl]-3-propan-2-ylidenehexa-1,4-dien-2-yl]-2-prop-1-en-2-ylpyrrolidine
CID 144557829
1-[[2-(2-cyclohexylsulfanylethylsulfanyl)-3H-thiophen-2-yl]methyl]-5-(1-methylpyrrolidin-2-yl)-2H-pyridine
CID 152225320
5-ethylsulfanyl-N-[(3Z)-hexa-1,3,5-trien-2-yl]-N-methyl-4-methylidenehexan-1-amine
CID 167249802
(2E)-2-[(2Z,4E)-3,5-bis(3-heptyl-4-methyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3-heptyl-4-methyl-1,3-thiazole
CID 9941066

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine?
The IUPAC name of 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine (CID 142208387) is 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine.
What is the SMILES notation for 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine?
The canonical SMILES for 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine is C=C1CCC(/C=C/CCC2=CC=C(C)C2)N1CCSCCCC.
What is the InChIKey of 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine?
The InChIKey is ZJAZLAANSXGIAM-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H33NS/c1-4-5-15-23-16-14-22-19(3)11-13-21(22)9-7-6-8-20-12-10-18(2)17-20/h7,9-10,12,21H,3-6,8,11,13-17H2,1-2H3/b9-7+.
What are the key properties of 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine?
1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine has a molecular weight of 331.57 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanylethyl)-2-[(E)-4-(4-methylcyclopenta-1,3-dien-1-yl)but-1-enyl]-5-methylidenepyrrolidine is sourced from PubChem (CID 142208387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).