(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine

C8H17NOS — CID 107899280

IUPAC(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine
SMILESC/C=C/CNCCS(=O)CC
InChIInChI=1S/C8H17NOS/c1-3-5-6-9-7-8-11(10)4-2/h3,5,9H,4,6-8H2,1-2H3/b5-3+
InChIKeyNREZZOXWULIJSE-HWKANZROSA-N
MW175.30 g/mol
LogP0.92
Rot. Bonds6

About (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine

(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine (PubChem CID 107899280) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine
PubChem CID107899280
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine
SMILESC/C=C/CNCCS(=O)CC
InChIInChI=1S/C8H17NOS/c1-3-5-6-9-7-8-11(10)4-2/h3,5,9H,4,6-8H2,1-2H3/b5-3+
InChIKeyNREZZOXWULIJSE-HWKANZROSA-N
XLogP0.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-2-fluoro-3-[(2E,4Z)-hexa-2,4-dien-3-yl]sulfinylpropan-1-amine
CID 152890764
N-ethyl-3-prop-2-enylsulfinylpropan-1-amine
CID 13493121
3-ethylsulfonyl-N-(3-ethylsulfonylprop-2-enyl)prop-2-en-1-amine
CID 57010544
N-ethyl-3-ethylsulfonylprop-2-en-1-amine
CID 57239555
N-(2-methylsulfonylethyl)prop-2-en-1-amine
CID 60712073
2,5-dihydro-1H-pyrrole;2,5-dihydrothiophene 1-oxide
CID 144266335
2,5-dihydro-1H-pyrrole;2,5-dihydrothiophene 1-oxide;molecular hydrogen
CID 144419630
(Z)-N-ethyl-1-ethylsulfanylbut-2-en-1-amine
CID 163978317
(E)-N,N-diethyl-3-[2-(methylamino)ethylsulfonyl]prop-2-en-1-amine
CID 168260804
Prop-2-en-1-amine;3-prop-2-enylsulfinylprop-1-ene
CID 175558355
N-(2-ethylsulfonylethyl)prop-2-en-1-amine
CID 43807530
N-(2-tert-butylsulfanylethyl)prop-2-en-1-amine
CID 62577332

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine?
The IUPAC name of (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine (CID 107899280) is (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine?
The canonical SMILES for (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine is C/C=C/CNCCS(=O)CC.
What is the InChIKey of (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine?
The InChIKey is NREZZOXWULIJSE-HWKANZROSA-N. The full InChI is InChI=1S/C8H17NOS/c1-3-5-6-9-7-8-11(10)4-2/h3,5,9H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine?
(E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine has a molecular weight of 175.30 g/mol, XLogP of 0.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethylsulfinylethyl)but-2-en-1-amine is sourced from PubChem (CID 107899280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).