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

C10H19NO3S — CID 118218254

IUPAC1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
SMILESCCC(=O)C1(CNC)CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO3S/c1-3-9(12)10(8-11-2)4-6-15(13,14)7-5-10/h11H,3-8H2,1-2H3
InChIKeySZRZIWKXEANVGW-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.38
Rot. Bonds4

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

1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one (PubChem CID 118218254) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
PubChem CID118218254
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one
SMILESCCC(=O)C1(CNC)CCS(=O)(=O)CC1
InChIInChI=1S/C10H19NO3S/c1-3-9(12)10(8-11-2)4-6-15(13,14)7-5-10/h11H,3-8H2,1-2H3
InChIKeySZRZIWKXEANVGW-UHFFFAOYSA-N
XLogP0.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The IUPAC name of 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one (CID 118218254) is 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one is CCC(=O)C1(CNC)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
The InChIKey is SZRZIWKXEANVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-3-9(12)10(8-11-2)4-6-15(13,14)7-5-10/h11H,3-8H2,1-2H3.
What are the key properties of 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one?
1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one has a molecular weight of 233.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)-1,1-dioxothian-4-yl]propan-1-one is sourced from PubChem (CID 118218254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).