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

C10H21NO3S — CID 106736457

IUPAC4-(aminomethyl)-1-ethylsulfonylheptan-3-one
SMILESCCCC(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-3-5-9(8-11)10(12)6-7-15(13,14)4-2/h9H,3-8,11H2,1-2H3
InChIKeyYRRSHRMDUMAVSR-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.76
Rot. Bonds8

About 4-(aminomethyl)-1-ethylsulfonylheptan-3-one

4-(aminomethyl)-1-ethylsulfonylheptan-3-one (PubChem CID 106736457) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(aminomethyl)-1-ethylsulfonylheptan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-ethylsulfonylheptan-3-one
PubChem CID106736457
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-(aminomethyl)-1-ethylsulfonylheptan-3-one
SMILESCCCC(CN)C(=O)CCS(=O)(=O)CC
InChIInChI=1S/C10H21NO3S/c1-3-5-9(8-11)10(12)6-7-15(13,14)4-2/h9H,3-8,11H2,1-2H3
InChIKeyYRRSHRMDUMAVSR-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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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The IUPAC name of 4-(aminomethyl)-1-ethylsulfonylheptan-3-one (CID 106736457) is 4-(aminomethyl)-1-ethylsulfonylheptan-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The canonical SMILES for 4-(aminomethyl)-1-ethylsulfonylheptan-3-one is CCCC(CN)C(=O)CCS(=O)(=O)CC.
What is the InChIKey of 4-(aminomethyl)-1-ethylsulfonylheptan-3-one?
The InChIKey is YRRSHRMDUMAVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-5-9(8-11)10(12)6-7-15(13,14)4-2/h9H,3-8,11H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-ethylsulfonylheptan-3-one?
4-(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 4-(aminomethyl)-1-ethylsulfonylheptan-3-one is sourced from PubChem (CID 106736457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).