1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one

C11H21NO3S — CID 118218253

IUPAC1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
SMILESCCNCC1(C(=O)CC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-10(13)11(9-12-4-2)5-7-16(14,15)8-6-11/h12H,3-9H2,1-2H3
InChIKeyLKAXOBHQLMKSDV-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.77
Rot. Bonds5

About 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one

1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one (PubChem CID 118218253) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
PubChem CID118218253
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
SMILESCCNCC1(C(=O)CC)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-10(13)11(9-12-4-2)5-7-16(14,15)8-6-11/h12H,3-9H2,1-2H3
InChIKeyLKAXOBHQLMKSDV-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The IUPAC name of 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one (CID 118218253) is 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one is CCNCC1(C(=O)CC)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The InChIKey is LKAXOBHQLMKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-10(13)11(9-12-4-2)5-7-16(14,15)8-6-11/h12H,3-9H2,1-2H3.
What are the key properties of 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one has a molecular weight of 247.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(ethylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one is sourced from PubChem (CID 118218253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).