5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine

C12H27NO2S — CID 65097558

IUPAC5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(C)CCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-5-9-13-11-12(3,4)8-7-10-16(14,15)6-2/h13H,5-11H2,1-4H3
InChIKeyUNVQISCJSCVZRX-UHFFFAOYSA-N
MW249.42 g/mol
LogP2.23
Rot. Bonds9

About 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine

5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine (PubChem CID 65097558) has the molecular formula C12H27NO2S and a molecular weight of 249.42 g/mol. Its IUPAC name is 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine
PubChem CID65097558
Molecular FormulaC12H27NO2S
Molecular Weight249.42 g/mol
Exact Mass249.18
IUPAC Name5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine
SMILESCCCNCC(C)(C)CCCS(=O)(=O)CC
InChIInChI=1S/C12H27NO2S/c1-5-9-13-11-12(3,4)8-7-10-16(14,15)6-2/h13H,5-11H2,1-4H3
InChIKeyUNVQISCJSCVZRX-UHFFFAOYSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine?
The IUPAC name of 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine (CID 65097558) is 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine.
What is the SMILES notation for 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine?
The canonical SMILES for 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine is CCCNCC(C)(C)CCCS(=O)(=O)CC.
What is the InChIKey of 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine?
The InChIKey is UNVQISCJSCVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S/c1-5-9-13-11-12(3,4)8-7-10-16(14,15)6-2/h13H,5-11H2,1-4H3.
What are the key properties of 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine?
5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine has a molecular weight of 249.42 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-2,2-dimethyl-N-propylpentan-1-amine is sourced from PubChem (CID 65097558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).