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

C9H19NO3S — CID 116596376

IUPAC5-(aminomethyl)-1-methylsulfonylheptan-3-one
SMILESCCC(CN)CC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-3-8(7-10)6-9(11)4-5-14(2,12)13/h8H,3-7,10H2,1-2H3
InChIKeyVPFPGRSHSGBGNK-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.37
Rot. Bonds7

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

5-(aminomethyl)-1-methylsulfonylheptan-3-one (PubChem CID 116596376) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 5-(aminomethyl)-1-methylsulfonylheptan-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-1-methylsulfonylheptan-3-one
PubChem CID116596376
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name5-(aminomethyl)-1-methylsulfonylheptan-3-one
SMILESCCC(CN)CC(=O)CCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-3-8(7-10)6-9(11)4-5-14(2,12)13/h8H,3-7,10H2,1-2H3
InChIKeyVPFPGRSHSGBGNK-UHFFFAOYSA-N
XLogP0.37
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-1-ethylsulfonylheptan-3-one
CID 106736726
6-(aminomethyl)-1-ethylsulfonyloctan-4-one
CID 116596279
6-amino-5-methyl-1-methylsulfonylhexan-3-one
CID 116596702
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
3-(aminomethyl)-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 81075469

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-methylsulfonylheptan-3-one?
The IUPAC name of 5-(aminomethyl)-1-methylsulfonylheptan-3-one (CID 116596376) is 5-(aminomethyl)-1-methylsulfonylheptan-3-one.
What is the SMILES notation for 5-(aminomethyl)-1-methylsulfonylheptan-3-one?
The canonical SMILES for 5-(aminomethyl)-1-methylsulfonylheptan-3-one is CCC(CN)CC(=O)CCS(C)(=O)=O.
What is the InChIKey of 5-(aminomethyl)-1-methylsulfonylheptan-3-one?
The InChIKey is VPFPGRSHSGBGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-8(7-10)6-9(11)4-5-14(2,12)13/h8H,3-7,10H2,1-2H3.
What are the key properties of 5-(aminomethyl)-1-methylsulfonylheptan-3-one?
5-(aminomethyl)-1-methylsulfonylheptan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-methylsulfonylheptan-3-one is sourced from PubChem (CID 116596376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).