2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine

C12H21NS — CID 138475647

IUPAC2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
SMILESC=C1CC(SC(C)C)C(=C)N1C(C)C
InChIInChI=1S/C12H21NS/c1-8(2)13-10(5)7-12(11(13)6)14-9(3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyAOIUJPMXBHOXFM-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.64
Rot. Bonds3

About 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine

2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine (PubChem CID 138475647) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine.

Molecular Properties

Compound Name2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
PubChem CID138475647
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
SMILESC=C1CC(SC(C)C)C(=C)N1C(C)C
InChIInChI=1S/C12H21NS/c1-8(2)13-10(5)7-12(11(13)6)14-9(3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyAOIUJPMXBHOXFM-UHFFFAOYSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine?
The IUPAC name of 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine (CID 138475647) is 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine.
What is the SMILES notation for 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine?
The canonical SMILES for 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine is C=C1CC(SC(C)C)C(=C)N1C(C)C.
What is the InChIKey of 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine?
The InChIKey is AOIUJPMXBHOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-8(2)13-10(5)7-12(11(13)6)14-9(3)4/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine?
2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine has a molecular weight of 211.37 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidene-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine is sourced from PubChem (CID 138475647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).