1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine

C11H19NS — CID 166654541

IUPAC1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine
SMILESC=C1CC(SC)C(=C)N1C(C)CC
InChIInChI=1S/C11H19NS/c1-6-8(2)12-9(3)7-11(13-5)10(12)4/h8,11H,3-4,6-7H2,1-2,5H3
InChIKeyAMDFGUUHYXVRNT-UHFFFAOYSA-N
MW197.35 g/mol
LogP3.25
Rot. Bonds3

About 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine

1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine (PubChem CID 166654541) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine.

Molecular Properties

Compound Name1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine
PubChem CID166654541
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine
SMILESC=C1CC(SC)C(=C)N1C(C)CC
InChIInChI=1S/C11H19NS/c1-6-8(2)12-9(3)7-11(13-5)10(12)4/h8,11H,3-4,6-7H2,1-2,5H3
InChIKeyAMDFGUUHYXVRNT-UHFFFAOYSA-N
XLogP3.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine?
The IUPAC name of 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine (CID 166654541) is 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine.
What is the SMILES notation for 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine?
The canonical SMILES for 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine is C=C1CC(SC)C(=C)N1C(C)CC.
What is the InChIKey of 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine?
The InChIKey is AMDFGUUHYXVRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-6-8(2)12-9(3)7-11(13-5)10(12)4/h8,11H,3-4,6-7H2,1-2,5H3.
What are the key properties of 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine?
1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine has a molecular weight of 197.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2,5-dimethylidene-3-methylsulfanylpyrrolidine is sourced from PubChem (CID 166654541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).