3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine

C9H17NS — CID 131224489

IUPAC3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine
SMILESC=CCN1CCC(CSC)C1
InChIInChI=1S/C9H17NS/c1-3-5-10-6-4-9(7-10)8-11-2/h3,9H,1,4-8H2,2H3
InChIKeyQAECPFJAQKMNQD-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.86
Rot. Bonds4

About 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine

3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine (PubChem CID 131224489) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine
PubChem CID131224489
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine
SMILESC=CCN1CCC(CSC)C1
InChIInChI=1S/C9H17NS/c1-3-5-10-6-4-9(7-10)8-11-2/h3,9H,1,4-8H2,2H3
InChIKeyQAECPFJAQKMNQD-UHFFFAOYSA-N
XLogP1.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methyl-3H-thiophen-2-yl)methyl]pyrrolidine
CID 57070658
N-ethyl-N-[(2-methyl-2,3-dihydrothiophen-3-yl)methyl]ethanamine
CID 57082603
3-methyl-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]pyrrolidine
CID 143498347
3-methyl-1-[(3Z)-4-methylsulfanylbuta-1,3-dien-2-yl]pyrrolidine;propane
CID 143498455
3-methyl-1-[(E)-3-propan-2-ylsulfanylprop-2-enyl]pyrrolidine
CID 144748198
1-[(E)-3-methylsulfanylprop-2-enyl]pyrrolidine
CID 156519991
1-[(Z)-3-tert-butylsulfanyl-2-methylsulfanylprop-2-enyl]pyrrolidine
CID 10824289
1-(2-Chloroprop-2-enyl)-3-(methylsulfanylmethyl)pyrrolidine
CID 72004885
4-[Methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-ene-1-thiol
CID 80008567
4-(3,4-Dimethylpyrrolidin-1-yl)but-2-ene-1-thiol
CID 80015944
4-(3-Methylpyrrolidin-1-yl)but-2-ene-1-thiol
CID 80024676
(3R)-1-(2-chloroprop-2-enyl)-3-(methylsulfanylmethyl)pyrrolidine
CID 97567797

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine?
The IUPAC name of 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine (CID 131224489) is 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine.
What is the SMILES notation for 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine?
The canonical SMILES for 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine is C=CCN1CCC(CSC)C1.
What is the InChIKey of 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine?
The InChIKey is QAECPFJAQKMNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-10-6-4-9(7-10)8-11-2/h3,9H,1,4-8H2,2H3.
What are the key properties of 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine?
3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine has a molecular weight of 171.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-1-prop-2-enylpyrrolidine is sourced from PubChem (CID 131224489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).