3-methylsulfonyl-N-prop-2-enylpropan-1-amine

C7H15NO2S — CID 62140502

IUPAC3-methylsulfonyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCS(C)(=O)=O
InChIInChI=1S/C7H15NO2S/c1-3-5-8-6-4-7-11(2,9)10/h3,8H,1,4-7H2,2H3
InChIKeyPLRDVJRVWIRRGC-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.20
Rot. Bonds6

About 3-methylsulfonyl-N-prop-2-enylpropan-1-amine

3-methylsulfonyl-N-prop-2-enylpropan-1-amine (PubChem CID 62140502) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-methylsulfonyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-prop-2-enylpropan-1-amine
PubChem CID62140502
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name3-methylsulfonyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCS(C)(=O)=O
InChIInChI=1S/C7H15NO2S/c1-3-5-8-6-4-7-11(2,9)10/h3,8H,1,4-7H2,2H3
InChIKeyPLRDVJRVWIRRGC-UHFFFAOYSA-N
XLogP0.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.20
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-prop-2-enylpropan-1-amine (CID 62140502) is 3-methylsulfonyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-prop-2-enylpropan-1-amine is C=CCNCCCS(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-N-prop-2-enylpropan-1-amine?
The InChIKey is PLRDVJRVWIRRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-3-5-8-6-4-7-11(2,9)10/h3,8H,1,4-7H2,2H3.
What are the key properties of 3-methylsulfonyl-N-prop-2-enylpropan-1-amine?
3-methylsulfonyl-N-prop-2-enylpropan-1-amine has a molecular weight of 177.27 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 62140502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).