6-amino-5-methyl-1-methylsulfonylhexan-3-one

C8H17NO3S — CID 116596702

IUPAC6-amino-5-methyl-1-methylsulfonylhexan-3-one
SMILESCC(CN)CC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(6-9)5-8(10)3-4-13(2,11)12/h7H,3-6,9H2,1-2H3
InChIKeyCVATVJDPRPMQFL-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.02
Rot. Bonds6

About 6-amino-5-methyl-1-methylsulfonylhexan-3-one

6-amino-5-methyl-1-methylsulfonylhexan-3-one (PubChem CID 116596702) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 6-amino-5-methyl-1-methylsulfonylhexan-3-one.

Molecular Properties

Compound Name6-amino-5-methyl-1-methylsulfonylhexan-3-one
PubChem CID116596702
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name6-amino-5-methyl-1-methylsulfonylhexan-3-one
SMILESCC(CN)CC(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-7(6-9)5-8(10)3-4-13(2,11)12/h7H,3-6,9H2,1-2H3
InChIKeyCVATVJDPRPMQFL-UHFFFAOYSA-N
XLogP-0.02
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-1-methylsulfonylheptan-3-one
CID 116596376
6-methyl-1-methylsulfonylheptan-4-one
CID 63192162
5-amino-1-methoxy-4-methylpentan-2-one
CID 116596528
6-amino-5-methyl-1-phenylhexan-3-one
CID 116596581
5-(aminomethyl)-1-ethylsulfonylheptan-3-one
CID 106736726
N',2-dimethyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190976
1-amino-5-propan-2-ylsulfonylpentan-3-one
CID 106736141
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
1-amino-7-ethyl-2-methylnonan-5-one
CID 116607621
N'-ethyl-2-methyl-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190975

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-methyl-1-methylsulfonylhexan-3-one?
The IUPAC name of 6-amino-5-methyl-1-methylsulfonylhexan-3-one (CID 116596702) is 6-amino-5-methyl-1-methylsulfonylhexan-3-one.
What is the SMILES notation for 6-amino-5-methyl-1-methylsulfonylhexan-3-one?
The canonical SMILES for 6-amino-5-methyl-1-methylsulfonylhexan-3-one is CC(CN)CC(=O)CCS(C)(=O)=O.
What is the InChIKey of 6-amino-5-methyl-1-methylsulfonylhexan-3-one?
The InChIKey is CVATVJDPRPMQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7(6-9)5-8(10)3-4-13(2,11)12/h7H,3-6,9H2,1-2H3.
What are the key properties of 6-amino-5-methyl-1-methylsulfonylhexan-3-one?
6-amino-5-methyl-1-methylsulfonylhexan-3-one has a molecular weight of 207.29 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-methyl-1-methylsulfonylhexan-3-one is sourced from PubChem (CID 116596702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).