(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine

C9H18N2S — CID 66044430

IUPAC(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine
SMILESCC1CSCCN1C/C=C/CN
InChIInChI=1S/C9H18N2S/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8,10H2,1H3/b3-2+
InChIKeyXJOMWYHFTMANSF-NSCUHMNNSA-N
MW186.32 g/mol
LogP0.94
Rot. Bonds3

About (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine

(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine (PubChem CID 66044430) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine
PubChem CID66044430
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine
SMILESCC1CSCCN1C/C=C/CN
InChIInChI=1S/C9H18N2S/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8,10H2,1H3/b3-2+
InChIKeyXJOMWYHFTMANSF-NSCUHMNNSA-N
XLogP0.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-but-2-enyl]-3-ethyl-2-methylthiomorpholine
CID 12517928
N-prop-2-enyl-2-thiomorpholin-4-ylpropan-1-amine
CID 62558854
2-(3-methylthiomorpholin-4-yl)-N-prop-2-enylpropan-1-amine
CID 64052023
N-[2-(3-methylthiomorpholin-4-yl)ethyl]prop-2-en-1-amine
CID 64052425
2-(2,6-dimethylthiomorpholin-4-yl)-N-prop-2-enylpropan-1-amine
CID 64117863
N-prop-2-enyl-N-(2-thiomorpholin-3-ylethyl)prop-2-en-1-amine
CID 66421917
N'-methyl-N'-(thiolan-3-yl)but-2-ene-1,4-diamine
CID 77110158
4-(3-Methylthiomorpholin-4-yl)but-2-en-1-amine
CID 77110272
4-(2,6-Dimethylthiomorpholin-4-yl)but-2-en-1-amine
CID 77110319
4-[2-(Diethylamino)ethylsulfanyl]but-2-en-1-amine
CID 77110470
4-Thiomorpholin-4-ylbut-2-en-1-amine
CID 77110631
1-(4-Aminobut-2-enylsulfanyl)butan-2-amine
CID 77135410

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine?
The IUPAC name of (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine (CID 66044430) is (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine?
The canonical SMILES for (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine is CC1CSCCN1C/C=C/CN.
What is the InChIKey of (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine?
The InChIKey is XJOMWYHFTMANSF-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H18N2S/c1-9-8-12-7-6-11(9)5-3-2-4-10/h2-3,9H,4-8,10H2,1H3/b3-2+.
What are the key properties of (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine?
(E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine has a molecular weight of 186.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylthiomorpholin-4-yl)but-2-en-1-amine is sourced from PubChem (CID 66044430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).