4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine

C11H18BrNOS — CID 145010526

IUPAC4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine
SMILESC=C(SCCN1CCOCC1)/C(Br)=C\C
InChIInChI=1S/C11H18BrNOS/c1-3-11(12)10(2)15-9-6-13-4-7-14-8-5-13/h3H,2,4-9H2,1H3/b11-3+
InChIKeyPNCAFGSRYXHUCV-QDEBKDIKSA-N
MW292.24 g/mol
LogP2.86
Rot. Bonds5

About 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine

4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine (PubChem CID 145010526) has the molecular formula C11H18BrNOS and a molecular weight of 292.24 g/mol. Its IUPAC name is 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine
PubChem CID145010526
Molecular FormulaC11H18BrNOS
Molecular Weight292.24 g/mol
Exact Mass291.03
IUPAC Name4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine
SMILESC=C(SCCN1CCOCC1)/C(Br)=C\C
InChIInChI=1S/C11H18BrNOS/c1-3-11(12)10(2)15-9-6-13-4-7-14-8-5-13/h3H,2,4-9H2,1H3/b11-3+
InChIKeyPNCAFGSRYXHUCV-QDEBKDIKSA-N
XLogP2.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxysulfanylethyl)morpholine
CID 166162246
2-morpholin-4-ylethyl N'-aminocarbamimidothioate
CID 77060850
2-morpholin-4-ylethyl piperazine-1-carbodithioate
CID 125486501
4-[(Z)-pent-3-enyl]morpholine
CID 142132381
4-(3-methylsulfanylpropyl)morpholine
CID 2247110
4-[2-(2,2-dimethylpropyldisulfanyl)ethyl]morpholine
CID 118259793
4-[2-(4-methylpiperazin-1-yl)ethyl]morpholine
CID 20719664
(E)-N-(2-morpholin-4-ylethyl)but-2-en-2-amine
CID 143222411
4-[2-(pyrrolidin-1-ylmethyl)but-2-enyl]morpholine
CID 70026725
4-(2-isocyanosulfanylethyl)morpholine
CID 151698535
2-morpholin-4-ylethyl thiocyanate
CID 59595122
4-[2-[(2Z,4E)-4-bromohexa-2,4-dienoxy]ethyl]morpholine
CID 170711234

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine?
The IUPAC name of 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine (CID 145010526) is 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine is C=C(SCCN1CCOCC1)/C(Br)=C\C.
What is the InChIKey of 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine?
The InChIKey is PNCAFGSRYXHUCV-QDEBKDIKSA-N. The full InChI is InChI=1S/C11H18BrNOS/c1-3-11(12)10(2)15-9-6-13-4-7-14-8-5-13/h3H,2,4-9H2,1H3/b11-3+.
What are the key properties of 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine?
4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine has a molecular weight of 292.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3E)-3-bromopenta-1,3-dien-2-yl]sulfanylethyl]morpholine is sourced from PubChem (CID 145010526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).