2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine

C17H27NS — CID 167303337

IUPAC2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine
SMILESC=C(CCSC(=C)CC(C)C)CN1C(=C)CCC1=C
InChIInChI=1S/C17H27NS/c1-13(2)11-17(6)19-10-9-14(3)12-18-15(4)7-8-16(18)5/h13H,3-12H2,1-2H3
InChIKeyKTGCUMHOKLNARI-UHFFFAOYSA-N
MW277.48 g/mol
LogP5.35
Rot. Bonds8

About 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine

2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine (PubChem CID 167303337) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine.

Molecular Properties

Compound Name2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine
PubChem CID167303337
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine
SMILESC=C(CCSC(=C)CC(C)C)CN1C(=C)CCC1=C
InChIInChI=1S/C17H27NS/c1-13(2)11-17(6)19-10-9-14(3)12-18-15(4)7-8-16(18)5/h13H,3-12H2,1-2H3
InChIKeyKTGCUMHOKLNARI-UHFFFAOYSA-N
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.35
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-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine?
The IUPAC name of 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine (CID 167303337) is 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine.
What is the SMILES notation for 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine?
The canonical SMILES for 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine is C=C(CCSC(=C)CC(C)C)CN1C(=C)CCC1=C.
What is the InChIKey of 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine?
The InChIKey is KTGCUMHOKLNARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-13(2)11-17(6)19-10-9-14(3)12-18-15(4)7-8-16(18)5/h13H,3-12H2,1-2H3.
What are the key properties of 2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine?
2,5-dimethylidene-1-[2-methylidene-4-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine has a molecular weight of 277.48 g/mol, XLogP of 5.35, 8 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-(4-methylpent-1-en-2-ylsulfanyl)butyl]pyrrolidine is sourced from PubChem (CID 167303337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).