5-(aminomethyl)-1-ethylsulfonylheptan-3-one

C10H21NO3S — CID 106736726

IUPAC5-(aminomethyl)-1-ethylsulfonylheptan-3-one
SMILESCCC(CN)CC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-3-9(8-11)7-10(12)5-6-15(13,14)4-2/h9H,3-8,11H2,1-2H3
InChIKeyDYXODPJYEJIICS-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.76
Rot. Bonds8

About 5-(aminomethyl)-1-ethylsulfonylheptan-3-one

5-(aminomethyl)-1-ethylsulfonylheptan-3-one (PubChem CID 106736726) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 5-(aminomethyl)-1-ethylsulfonylheptan-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-ethylsulfonylheptan-3-one
PubChem CID106736726
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name5-(aminomethyl)-1-ethylsulfonylheptan-3-one
SMILESCCC(CN)CC(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-3-9(8-11)7-10(12)5-6-15(13,14)4-2/h9H,3-8,11H2,1-2H3
InChIKeyDYXODPJYEJIICS-UHFFFAOYSA-N
XLogP0.76
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-1-ethylsulfonyloctan-4-one
CID 116596279
5-(aminomethyl)-1-methylsulfonylheptan-3-one
CID 116596376
7-(aminomethyl)-2,2-dimethylnonan-5-one
CID 116596157
1-amino-7-ethyl-2-methylnonan-5-one
CID 116607621
6-(aminomethyl)-2-methyloct-1-en-4-one
CID 116596361
3-(aminomethyl)-7-methylidenenonan-5-one
CID 116596430
4-(aminomethyl)-1-propan-2-yloxyhexan-2-one
CID 116596211
11-amino-3-ethylundecan-5-one
CID 116551553
methyl 3-(aminomethyl)pentanoate
CID 66099134
3-(aminomethyl)pentanehydrazide
CID 81079841
6-amino-5-methyl-1-methylsulfonylhexan-3-one
CID 116596702
6-amino-1-ethylsulfonylheptan-4-one
CID 116555907

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The IUPAC name of 5-(aminomethyl)-1-ethylsulfonylheptan-3-one (CID 106736726) is 5-(aminomethyl)-1-ethylsulfonylheptan-3-one.
What is the SMILES notation for 5-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The canonical SMILES for 5-(aminomethyl)-1-ethylsulfonylheptan-3-one is CCC(CN)CC(=O)CCS(=O)(=O)CC.
What is the InChIKey of 5-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The InChIKey is DYXODPJYEJIICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-9(8-11)7-10(12)5-6-15(13,14)4-2/h9H,3-8,11H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1-ethylsulfonylheptan-3-one?
5-(aminomethyl)-1-ethylsulfonylheptan-3-one has a molecular weight of 235.35 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-ethylsulfonylheptan-3-one is sourced from PubChem (CID 106736726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).