1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one

C11H23NO3S — CID 106736244

IUPAC1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCCNC(C)C
InChIInChI=1S/C11H23NO3S/c1-4-16(14,15)9-7-11(13)6-5-8-12-10(2)3/h10,12H,4-9H2,1-3H3
InChIKeyFZWBKAOGOFGFJO-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.16
Rot. Bonds9

About 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one

1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one (PubChem CID 106736244) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one
PubChem CID106736244
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCCNC(C)C
InChIInChI=1S/C11H23NO3S/c1-4-16(14,15)9-7-11(13)6-5-8-12-10(2)3/h10,12H,4-9H2,1-3H3
InChIKeyFZWBKAOGOFGFJO-UHFFFAOYSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(propan-2-ylamino)heptan-3-one
CID 116556374
1-methoxy-5-(propan-2-ylamino)pentan-2-one
CID 116558145
7-(propan-2-ylamino)hept-1-en-4-one
CID 116558076
1,7-bis(propan-2-ylamino)heptan-2-one
CID 87627017
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
N,N-diethyl-2-[3-(propan-2-ylamino)propylsulfonyl]acetamide
CID 114232617
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
N-(2-oxobutyl)-4-(propan-2-ylamino)butanamide
CID 126587174
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
1-(2-bromophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558152
4-amino-1-ethylsulfonylpentan-3-one
CID 106736154
N'-(3-ethylsulfonylpropyl)-N'-methyl-N-propan-2-ylethane-1,2-diamine
CID 65093188

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one?
The IUPAC name of 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one (CID 106736244) is 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one is CCS(=O)(=O)CCC(=O)CCCNC(C)C.
What is the InChIKey of 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one?
The InChIKey is FZWBKAOGOFGFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-16(14,15)9-7-11(13)6-5-8-12-10(2)3/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one?
1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-6-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 106736244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).