1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine

C8H14INS — CID 88913159

IUPAC1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine
SMILESCSC(I)/C=C/N1CCCC1
InChIInChI=1S/C8H14INS/c1-11-8(9)4-7-10-5-2-3-6-10/h4,7-8H,2-3,5-6H2,1H3/b7-4+
InChIKeyRQYRSMLAVRMGAZ-QPJJXVBHSA-N
MW283.18 g/mol
LogP2.72
Rot. Bonds3

About 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine

1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine (PubChem CID 88913159) has the molecular formula C8H14INS and a molecular weight of 283.18 g/mol. Its IUPAC name is 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine.

Molecular Properties

Compound Name1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine
PubChem CID88913159
Molecular FormulaC8H14INS
Molecular Weight283.18 g/mol
Exact Mass282.99
IUPAC Name1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine
SMILESCSC(I)/C=C/N1CCCC1
InChIInChI=1S/C8H14INS/c1-11-8(9)4-7-10-5-2-3-6-10/h4,7-8H,2-3,5-6H2,1H3/b7-4+
InChIKeyRQYRSMLAVRMGAZ-QPJJXVBHSA-N
XLogP2.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine?
The IUPAC name of 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine (CID 88913159) is 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine.
What is the SMILES notation for 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine?
The canonical SMILES for 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine is CSC(I)/C=C/N1CCCC1.
What is the InChIKey of 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine?
The InChIKey is RQYRSMLAVRMGAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H14INS/c1-11-8(9)4-7-10-5-2-3-6-10/h4,7-8H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine?
1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine has a molecular weight of 283.18 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-iodo-3-methylsulfanylprop-1-enyl]pyrrolidine is sourced from PubChem (CID 88913159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).