5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one

C12H25NO3S — CID 106736487

IUPAC5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CC(CN)CC(C)C
InChIInChI=1S/C12H25NO3S/c1-4-17(15,16)6-5-12(14)8-11(9-13)7-10(2)3/h10-11H,4-9,13H2,1-3H3
InChIKeyGTWIBHHRHPPIHS-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.39
Rot. Bonds9

About 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one

5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one (PubChem CID 106736487) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one
PubChem CID106736487
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one
SMILESCCS(=O)(=O)CCC(=O)CC(CN)CC(C)C
InChIInChI=1S/C12H25NO3S/c1-4-17(15,16)6-5-12(14)8-11(9-13)7-10(2)3/h10-11H,4-9,13H2,1-3H3
InChIKeyGTWIBHHRHPPIHS-UHFFFAOYSA-N
XLogP1.39
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The IUPAC name of 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one (CID 106736487) is 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one.
What is the SMILES notation for 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The canonical SMILES for 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one is CCS(=O)(=O)CCC(=O)CC(CN)CC(C)C.
What is the InChIKey of 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
The InChIKey is GTWIBHHRHPPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-4-17(15,16)6-5-12(14)8-11(9-13)7-10(2)3/h10-11H,4-9,13H2,1-3H3.
What are the key properties of 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one?
5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one has a molecular weight of 263.40 g/mol, XLogP of 1.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-ethylsulfonyl-7-methyloctan-3-one is sourced from PubChem (CID 106736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).