(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride

C9H19ClN2O2S — CID 119972111

IUPAC(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11;/h2,9H,1,3-8,10H2;1H
InChIKeyPHNVKUCEVJQPNT-UHFFFAOYSA-N
MW254.78 g/mol
LogP0.59
Rot. Bonds5

About (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride

(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride (PubChem CID 119972111) has the molecular formula C9H19ClN2O2S and a molecular weight of 254.78 g/mol. Its IUPAC name is (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
PubChem CID119972111
Molecular FormulaC9H19ClN2O2S
Molecular Weight254.78 g/mol
Exact Mass254.09
IUPAC Name(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
SMILESC=CCCS(=O)(=O)N1CCC(CN)C1.Cl
InChIInChI=1S/C9H18N2O2S.ClH/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11;/h2,9H,1,3-8,10H2;1H
InChIKeyPHNVKUCEVJQPNT-UHFFFAOYSA-N
XLogP0.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride?
The IUPAC name of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride (CID 119972111) is (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride.
What is the SMILES notation for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride?
The canonical SMILES for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride is C=CCCS(=O)(=O)N1CCC(CN)C1.Cl.
What is the InChIKey of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride?
The InChIKey is PHNVKUCEVJQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S.ClH/c1-2-3-6-14(12,13)11-5-4-9(7-10)8-11;/h2,9H,1,3-8,10H2;1H.
What are the key properties of (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride?
(1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride has a molecular weight of 254.78 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-but-3-enylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride is sourced from PubChem (CID 119972111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).