3-prop-2-enylsulfonylbutan-1-amine

C7H15NO2S — CID 58684919

IUPAC3-prop-2-enylsulfonylbutan-1-amine
SMILESC=CCS(=O)(=O)C(C)CCN
InChIInChI=1S/C7H15NO2S/c1-3-6-11(9,10)7(2)4-5-8/h3,7H,1,4-6,8H2,2H3
InChIKeyIZMLUIKJDCUGDC-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.32
Rot. Bonds5

About 3-prop-2-enylsulfonylbutan-1-amine

3-prop-2-enylsulfonylbutan-1-amine (PubChem CID 58684919) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-prop-2-enylsulfonylbutan-1-amine.

Molecular Properties

Compound Name3-prop-2-enylsulfonylbutan-1-amine
PubChem CID58684919
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-prop-2-enylsulfonylbutan-1-amine
SMILESC=CCS(=O)(=O)C(C)CCN
InChIInChI=1S/C7H15NO2S/c1-3-6-11(9,10)7(2)4-5-8/h3,7H,1,4-6,8H2,2H3
InChIKeyIZMLUIKJDCUGDC-UHFFFAOYSA-N
XLogP0.32
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.32
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

(2e)-3-Methanesulfonylprop-2-en-1-amine
CID 15172420
3-(2-Aminoethanesulfonyl)prop-1-ene hydrochloride
CID 75480358
4-(Ethanesulfonyl)but-2-en-1-amine hydrochloride
CID 177798537
4-Methanesulfonylbut-2-en-1-amine hydrochloride
CID 177798546
3-ethylsulfonyl-N-fluoroprop-2-en-1-amine
CID 57289545
3-(2-Fluoroprop-2-enylsulfonyl)propan-1-amine
CID 58685099
3-Aminopropen-2-yl butylsulfone
CID 12356769
N-ethylprop-2-ene-1-sulfonamide
CID 261059
3-Ethenylsulfonylpropan-1-amine
CID 19078170
4-Ethenylsulfonylbutan-1-amine
CID 19792574
N-butylprop-2-ene-1-sulfonamide
CID 53773127
3-Ethylsulfonylprop-2-en-1-amine
CID 56620607

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfonylbutan-1-amine?
The IUPAC name of 3-prop-2-enylsulfonylbutan-1-amine (CID 58684919) is 3-prop-2-enylsulfonylbutan-1-amine.
What is the SMILES notation for 3-prop-2-enylsulfonylbutan-1-amine?
The canonical SMILES for 3-prop-2-enylsulfonylbutan-1-amine is C=CCS(=O)(=O)C(C)CCN.
What is the InChIKey of 3-prop-2-enylsulfonylbutan-1-amine?
The InChIKey is IZMLUIKJDCUGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-3-6-11(9,10)7(2)4-5-8/h3,7H,1,4-6,8H2,2H3.
What are the key properties of 3-prop-2-enylsulfonylbutan-1-amine?
3-prop-2-enylsulfonylbutan-1-amine has a molecular weight of 177.27 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfonylbutan-1-amine is sourced from PubChem (CID 58684919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).