2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine

C14H21NS — CID 89223896

IUPAC2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine
SMILESC=C(CCSC(=C)C)CN1C(=C)CCC1=C
InChIInChI=1S/C14H21NS/c1-11(2)16-9-8-12(3)10-15-13(4)6-7-14(15)5/h1,3-10H2,2H3
InChIKeyXXLLCXAZBYHFQJ-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.32
Rot. Bonds6

About 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine

2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine (PubChem CID 89223896) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine.

Molecular Properties

Compound Name2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine
PubChem CID89223896
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine
SMILESC=C(CCSC(=C)C)CN1C(=C)CCC1=C
InChIInChI=1S/C14H21NS/c1-11(2)16-9-8-12(3)10-15-13(4)6-7-14(15)5/h1,3-10H2,2H3
InChIKeyXXLLCXAZBYHFQJ-UHFFFAOYSA-N
XLogP4.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-Dihydro-2H-thiopyran-5-yl)pyrrolidine
CID 12910988
1-Methyl-2-methylidene-4-methylsulfanylpyrrolidine
CID 58709431
1-Methyl-2,5-dimethylidene-3-methylsulfanylpyrrolidine
CID 130293284
3-(3,4-Dimethylidenehex-1-en-2-yl)-1,3-thiazolidine
CID 134503115
3-Ethylsulfanyl-1-methyl-2,5-dimethylidenepyrrolidine
CID 137505121
2,5-Dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 138475647
(2Z)-1-methyl-3-methylidene-2-(methylsulfanylmethylidene)pyrrolidine
CID 146176897
2,5-Dimethylidene-1-(4-methyl-3-methylidenepentyl)-3-propan-2-ylsulfanylpyrrolidine
CID 156141193
1,5-Dimethyl-2-methylidene-3-propan-2-ylsulfanylpyrrolidine
CID 156553697
1-Butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine
CID 166654541
(2S)-1-but-1-en-2-yl-2-(1-ethylsulfanylethenyl)pyrrolidine
CID 166922000
1-(2,5-Dimethylidene-3-methylsulfanylpyrrolidin-1-yl)ethanethiol
CID 166990910

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine?
The IUPAC name of 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine (CID 89223896) is 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine.
What is the SMILES notation for 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine?
The canonical SMILES for 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine is C=C(CCSC(=C)C)CN1C(=C)CCC1=C.
What is the InChIKey of 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine?
The InChIKey is XXLLCXAZBYHFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-11(2)16-9-8-12(3)10-15-13(4)6-7-14(15)5/h1,3-10H2,2H3.
What are the key properties of 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine?
2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine has a molecular weight of 235.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidene-1-(2-methylidene-4-prop-1-en-2-ylsulfanylbutyl)pyrrolidine is sourced from PubChem (CID 89223896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).