2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine

C12H19NS — CID 167299742

IUPAC2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine
SMILESC=C(CCSC)CN1C(=C)CCC1=C
InChIInChI=1S/C12H19NS/c1-10(7-8-14-4)9-13-11(2)5-6-12(13)3/h1-3,5-9H2,4H3
InChIKeyOFNPSBUMNIBNFO-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.42
Rot. Bonds5

About 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine

2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine (PubChem CID 167299742) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine.

Molecular Properties

Compound Name2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine
PubChem CID167299742
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine
SMILESC=C(CCSC)CN1C(=C)CCC1=C
InChIInChI=1S/C12H19NS/c1-10(7-8-14-4)9-13-11(2)5-6-12(13)3/h1-3,5-9H2,4H3
InChIKeyOFNPSBUMNIBNFO-UHFFFAOYSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine?
The IUPAC name of 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine (CID 167299742) is 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine.
What is the SMILES notation for 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine?
The canonical SMILES for 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine is C=C(CCSC)CN1C(=C)CCC1=C.
What is the InChIKey of 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine?
The InChIKey is OFNPSBUMNIBNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-10(7-8-14-4)9-13-11(2)5-6-12(13)3/h1-3,5-9H2,4H3.
What are the key properties of 2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine?
2,5-dimethylidene-1-(2-methylidene-4-methylsulfanylbutyl)pyrrolidine has a molecular weight of 209.36 g/mol, XLogP of 3.42, 5 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-methylsulfanylbutyl)pyrrolidine is sourced from PubChem (CID 167299742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).