1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine

C12H18BrNOS — CID 144712757

IUPAC1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine
SMILESC=C/C(=C\C=C(/C)Br)CS(=O)N1CCCC1
InChIInChI=1S/C12H18BrNOS/c1-3-12(7-6-11(2)13)10-16(15)14-8-4-5-9-14/h3,6-7H,1,4-5,8-10H2,2H3/b11-6+,12-7+
InChIKeyLWEVTHVUWACLGB-GNXRPPCSSA-N
MW304.25 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine

1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine (PubChem CID 144712757) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine.

Molecular Properties

Compound Name1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine
PubChem CID144712757
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine
SMILESC=C/C(=C\C=C(/C)Br)CS(=O)N1CCCC1
InChIInChI=1S/C12H18BrNOS/c1-3-12(7-6-11(2)13)10-16(15)14-8-4-5-9-14/h3,6-7H,1,4-5,8-10H2,2H3/b11-6+,12-7+
InChIKeyLWEVTHVUWACLGB-GNXRPPCSSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E)-6,7-dimethylocta-1,3,5-trien-3-yl]sulfinylpiperidine;2-methylpropane
CID 156877730
1-propylsulfinylpyrrolidine
CID 130963156
1-methyl-4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]sulfinyl-1,4-diazepane
CID 156877865
N,N-dimethylformamide;formaldehyde;pyrrolidine-1-sulfinate
CID 175304572
ethane;1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]piperidine
CID 166529175
1-propan-2-ylsulfinylpiperidine
CID 66796350
[1-cyclopropylidene-2-[4-[(3Z,5E)-3-ethenyl-6-pyrrolidin-1-ylhepta-3,5-dienyl]phenyl]ethyl]hydrazine
CID 143901717
(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
CID 87160514
4-(3-methylbut-2-enylsulfinyl)morpholine
CID 14088403
methyl (2E,4E)-5-[[(4Z,5Z)-4,5-di(ethylidene)azepan-1-yl]methyl]-2-methylhepta-2,4,6-trienoate
CID 170181479
6-bromohepta-1,3,5-triene
CID 123654102
6-chloro-3-(methylsulfanylmethyl)hepta-1,3,5-triene
CID 123985485

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine?
The IUPAC name of 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine (CID 144712757) is 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine.
What is the SMILES notation for 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine?
The canonical SMILES for 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine is C=C/C(=C\C=C(/C)Br)CS(=O)N1CCCC1.
What is the InChIKey of 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine?
The InChIKey is LWEVTHVUWACLGB-GNXRPPCSSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-3-12(7-6-11(2)13)10-16(15)14-8-4-5-9-14/h3,6-7H,1,4-5,8-10H2,2H3/b11-6+,12-7+.
What are the key properties of 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine?
1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine has a molecular weight of 304.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-bromo-2-ethenylhexa-2,4-dienyl]sulfinylpyrrolidine is sourced from PubChem (CID 144712757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).