1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine

C9H16NS- — CID 91078841

IUPAC1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine
SMILES[CH2-]SC(C)/C=C/N1CCCC1
InChIInChI=1S/C9H16NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5,8-9H,2-4,6-7H2,1H3/q-1/b8-5+
InChIKeyTVJKYFACWDWREG-VMPITWQZSA-N
MW170.30 g/mol
LogP2.51
Rot. Bonds3

About 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine

1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine (PubChem CID 91078841) has the molecular formula C9H16NS- and a molecular weight of 170.30 g/mol. Its IUPAC name is 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine
PubChem CID91078841
Molecular FormulaC9H16NS-
Molecular Weight170.30 g/mol
Exact Mass170.10
IUPAC Name1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine
SMILES[CH2-]SC(C)/C=C/N1CCCC1
InChIInChI=1S/C9H16NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5,8-9H,2-4,6-7H2,1H3/q-1/b8-5+
InChIKeyTVJKYFACWDWREG-VMPITWQZSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-((E)-3-methylthiobut-1-enyl)pyrrolidine
CID 44185543
(E)-2-methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
CID 57431048
1-[(E)-3-methylsulfanylprop-1-enyl]pyrrolidine
CID 57431074
1-[(Z)-3-methylsulfanylbut-1-enyl]pyrrolidine
CID 57554373
1-(3-Methylthiobut-1-enyl)pyrrolidine
CID 74944121
2-Methyl-4-pyrrolidin-1-ylbut-3-ene-1-thiol
CID 76538839
1-[3-(Methylthio)prop-1-enyl]pyrrolidine
CID 76538844
2-Methyl-4-pyrrolidin-1-ylbut-3-enethial
CID 87141886
(E)-4-pyrrolidin-1-ylbut-3-ene-2-thiol
CID 88415633
1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine
CID 88913159
4-Pyrrolidin-1-ylbut-3-ene-2-thiol
CID 123174853
1-(2-Methylsulfanylethyl)-2,3-dihydropyrrole
CID 142185321

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine?
The IUPAC name of 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine (CID 91078841) is 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine?
The canonical SMILES for 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine is [CH2-]SC(C)/C=C/N1CCCC1.
What is the InChIKey of 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine?
The InChIKey is TVJKYFACWDWREG-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16NS/c1-9(11-2)5-8-10-6-3-4-7-10/h5,8-9H,2-4,6-7H2,1H3/q-1/b8-5+.
What are the key properties of 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine?
1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine has a molecular weight of 170.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-methanidylsulfanylbut-1-enyl]pyrrolidine is sourced from PubChem (CID 91078841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).