4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one

C10H21NO3S — CID 106736115

IUPAC4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one
SMILESCC(C)C(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C10H21NO3S/c1-7(2)10(11)9(12)5-6-15(13,14)8(3)4/h7-8,10H,5-6,11H2,1-4H3
InChIKeyFTNWPGOTCIVCEK-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.75
Rot. Bonds6

About 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one

4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one (PubChem CID 106736115) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one
PubChem CID106736115
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one
SMILESCC(C)C(N)C(=O)CCS(=O)(=O)C(C)C
InChIInChI=1S/C10H21NO3S/c1-7(2)10(11)9(12)5-6-15(13,14)8(3)4/h7-8,10H,5-6,11H2,1-4H3
InChIKeyFTNWPGOTCIVCEK-UHFFFAOYSA-N
XLogP0.75
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one?
The IUPAC name of 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one (CID 106736115) is 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one.
What is the SMILES notation for 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one?
The canonical SMILES for 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one is CC(C)C(N)C(=O)CCS(=O)(=O)C(C)C.
What is the InChIKey of 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one?
The InChIKey is FTNWPGOTCIVCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-7(2)10(11)9(12)5-6-15(13,14)8(3)4/h7-8,10H,5-6,11H2,1-4H3.
What are the key properties of 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one?
4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one has a molecular weight of 235.35 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one is sourced from PubChem (CID 106736115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).