6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one

C13H27NO3S — CID 106736498

IUPAC6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCC(CCN)C(C)C
InChIInChI=1S/C13H27NO3S/c1-4-18(16,17)10-8-13(15)6-5-12(7-9-14)11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyVCAFTVSSWVNGNZ-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.78
Rot. Bonds10

About 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one

6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one (PubChem CID 106736498) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one
PubChem CID106736498
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCC(CCN)C(C)C
InChIInChI=1S/C13H27NO3S/c1-4-18(16,17)10-8-13(15)6-5-12(7-9-14)11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyVCAFTVSSWVNGNZ-UHFFFAOYSA-N
XLogP1.78
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The IUPAC name of 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one (CID 106736498) is 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The canonical SMILES for 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one is CCS(=O)(=O)CCC(=O)CCC(CCN)C(C)C.
What is the InChIKey of 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The InChIKey is VCAFTVSSWVNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-18(16,17)10-8-13(15)6-5-12(7-9-14)11(2)3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one has a molecular weight of 277.43 g/mol, XLogP of 1.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-1-ethylsulfonyl-7-methyloctan-3-one is sourced from PubChem (CID 106736498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).