3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane

C13H25NS — CID 143498455

IUPAC3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane
SMILESC=C(/C=C\SC)N1CCC(C)C1.CCC
InChIInChI=1S/C10H17NS.C3H8/c1-9-4-6-11(8-9)10(2)5-7-12-3;1-3-2/h5,7,9H,2,4,6,8H2,1,3H3;3H2,1-2H3/b7-5-;
InChIKeyXUZNCCBZNNZWIM-YJOCEBFMSA-N
MW227.42 g/mol
LogP4.13
Rot. Bonds3

About 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane

3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane (PubChem CID 143498455) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane.

Molecular Properties

Compound Name3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane
PubChem CID143498455
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane
SMILESC=C(/C=C\SC)N1CCC(C)C1.CCC
InChIInChI=1S/C10H17NS.C3H8/c1-9-4-6-11(8-9)10(2)5-7-12-3;1-3-2/h5,7,9H,2,4,6,8H2,1,3H3;3H2,1-2H3/b7-5-;
InChIKeyXUZNCCBZNNZWIM-YJOCEBFMSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Buta-1,3-dien-2-yl-1,3-dimethylpyrrolidin-1-ium
CID 123698108
2-(3-Methylpyrrolidin-1-yl)prop-2-ene-1-thiol
CID 137401576
3-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pyrrolidine
CID 143498347
3-methyl-1-[(E)-3-propan-2-ylsulfanylprop-2-enyl]pyrrolidine
CID 144748198
3-(Methylsulfanylmethyl)-1-prop-2-enylpyrrolidine
CID 131224489
3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine
CID 143498456
3-Methyl-1-(3-methylsulfanylprop-1-en-2-yl)pyrrolidine
CID 143862215

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane?
The IUPAC name of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane (CID 143498455) is 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane.
What is the SMILES notation for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane?
The canonical SMILES for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane is C=C(/C=C\SC)N1CCC(C)C1.CCC.
What is the InChIKey of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane?
The InChIKey is XUZNCCBZNNZWIM-YJOCEBFMSA-N. The full InChI is InChI=1S/C10H17NS.C3H8/c1-9-4-6-11(8-9)10(2)5-7-12-3;1-3-2/h5,7,9H,2,4,6,8H2,1,3H3;3H2,1-2H3/b7-5-;.
What are the key properties of 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane?
3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane has a molecular weight of 227.42 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane is sourced from PubChem (CID 143498455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).