N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine

C9H19NO2S — CID 106547093

IUPACN-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
SMILESCCS(=O)(=O)CCNCC=C(C)C
InChIInChI=1S/C9H19NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h5,10H,4,6-8H2,1-3H3
InChIKeyCSOZLFYVZMZQEY-UHFFFAOYSA-N
MW205.32 g/mol
LogP0.98
Rot. Bonds6

About N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine

N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine (PubChem CID 106547093) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
PubChem CID106547093
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC NameN-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
SMILESCCS(=O)(=O)CCNCC=C(C)C
InChIInChI=1S/C9H19NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h5,10H,4,6-8H2,1-3H3
InChIKeyCSOZLFYVZMZQEY-UHFFFAOYSA-N
XLogP0.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-N-propylbut-2-en-1-amine
CID 55206819
2-(2-ethylsulfonylethylamino)ethanol
CID 43807737
N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 107899865
N-(3-methylbut-2-enyl)decan-1-amine
CID 107900086
N-(3-methylbut-2-enyl)propane-1-sulfonamide
CID 103526911
N-[2-(2-ethylsulfonylethylamino)ethyl]acetamide
CID 43807754
3-(3-methylbut-2-enylamino)-N-(2-methylpropyl)propanamide
CID 107900289
N'-ethyl-N-(3-methylbut-2-enyl)-N'-propylethane-1,2-diamine
CID 106547265
5-iodo-N-(3-methylbut-2-enyl)pentan-1-amine
CID 107901319
3-methyl-N-(3-methylsulfanylpropyl)but-2-en-1-amine
CID 106547202
N-[(E)-4-chlorobut-2-enyl]-3-methylbut-2-en-1-amine
CID 106188446
N-butan-2-yl-3-(3-methylbut-2-enylamino)propanamide
CID 103817602

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine?
The IUPAC name of N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine (CID 106547093) is N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine is CCS(=O)(=O)CCNCC=C(C)C.
What is the InChIKey of N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine?
The InChIKey is CSOZLFYVZMZQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-13(11,12)8-7-10-6-5-9(2)3/h5,10H,4,6-8H2,1-3H3.
What are the key properties of N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine?
N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).