4-amino-1-ethylsulfonyl-5-methylhexan-3-one

C9H19NO3S — CID 106736116

IUPAC4-amino-1-ethylsulfonyl-5-methylhexan-3-one
SMILESCCS(=O)(=O)CCC(=O)C(N)C(C)C
InChIInChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-8(11)9(10)7(2)3/h7,9H,4-6,10H2,1-3H3
InChIKeyRJWIURINWWTNRT-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.36
Rot. Bonds6

About 4-amino-1-ethylsulfonyl-5-methylhexan-3-one

4-amino-1-ethylsulfonyl-5-methylhexan-3-one (PubChem CID 106736116) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 4-amino-1-ethylsulfonyl-5-methylhexan-3-one.

Molecular Properties

Compound Name4-amino-1-ethylsulfonyl-5-methylhexan-3-one
PubChem CID106736116
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name4-amino-1-ethylsulfonyl-5-methylhexan-3-one
SMILESCCS(=O)(=O)CCC(=O)C(N)C(C)C
InChIInChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-8(11)9(10)7(2)3/h7,9H,4-6,10H2,1-3H3
InChIKeyRJWIURINWWTNRT-UHFFFAOYSA-N
XLogP0.36
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethylsulfonyl-5-methylhexan-3-one?
The IUPAC name of 4-amino-1-ethylsulfonyl-5-methylhexan-3-one (CID 106736116) is 4-amino-1-ethylsulfonyl-5-methylhexan-3-one.
What is the SMILES notation for 4-amino-1-ethylsulfonyl-5-methylhexan-3-one?
The canonical SMILES for 4-amino-1-ethylsulfonyl-5-methylhexan-3-one is CCS(=O)(=O)CCC(=O)C(N)C(C)C.
What is the InChIKey of 4-amino-1-ethylsulfonyl-5-methylhexan-3-one?
The InChIKey is RJWIURINWWTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-8(11)9(10)7(2)3/h7,9H,4-6,10H2,1-3H3.
What are the key properties of 4-amino-1-ethylsulfonyl-5-methylhexan-3-one?
4-amino-1-ethylsulfonyl-5-methylhexan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-ethylsulfonyl-5-methylhexan-3-one is sourced from PubChem (CID 106736116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).