4-(aminomethyl)-1,1-dioxothian-3-one

C6H11NO3S — CID 82410430

IUPAC4-(aminomethyl)-1,1-dioxothian-3-one
SMILESNCC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C6H11NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-4,7H2
InChIKeyVKTISHLYMVRCBG-UHFFFAOYSA-N
MW177.22 g/mol
LogP-1.05
Rot. Bonds1

About 4-(aminomethyl)-1,1-dioxothian-3-one

4-(aminomethyl)-1,1-dioxothian-3-one (PubChem CID 82410430) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 4-(aminomethyl)-1,1-dioxothian-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1,1-dioxothian-3-one
PubChem CID82410430
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name4-(aminomethyl)-1,1-dioxothian-3-one
SMILESNCC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C6H11NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-4,7H2
InChIKeyVKTISHLYMVRCBG-UHFFFAOYSA-N
XLogP-1.05
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1,1-dioxothian-3-one?
The IUPAC name of 4-(aminomethyl)-1,1-dioxothian-3-one (CID 82410430) is 4-(aminomethyl)-1,1-dioxothian-3-one.
What is the SMILES notation for 4-(aminomethyl)-1,1-dioxothian-3-one?
The canonical SMILES for 4-(aminomethyl)-1,1-dioxothian-3-one is NCC1CCS(=O)(=O)CC1=O.
What is the InChIKey of 4-(aminomethyl)-1,1-dioxothian-3-one?
The InChIKey is VKTISHLYMVRCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-4,7H2.
What are the key properties of 4-(aminomethyl)-1,1-dioxothian-3-one?
4-(aminomethyl)-1,1-dioxothian-3-one has a molecular weight of 177.22 g/mol, XLogP of -1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,1-dioxothian-3-one is sourced from PubChem (CID 82410430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).