2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol

C7H15NO4S — CID 103376900

IUPAC2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol
SMILESNCC1(OCCO)CCS(=O)(=O)C1
InChIInChI=1S/C7H15NO4S/c8-5-7(12-3-2-9)1-4-13(10,11)6-7/h9H,1-6,8H2
InChIKeyIKALZAVPQOUETQ-UHFFFAOYSA-N
MW209.27 g/mol
LogP-1.49
Rot. Bonds4

About 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol

2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol (PubChem CID 103376900) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol
PubChem CID103376900
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol
SMILESNCC1(OCCO)CCS(=O)(=O)C1
InChIInChI=1S/C7H15NO4S/c8-5-7(12-3-2-9)1-4-13(10,11)6-7/h9H,1-6,8H2
InChIKeyIKALZAVPQOUETQ-UHFFFAOYSA-N
XLogP-1.49
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-1.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol?
The IUPAC name of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol (CID 103376900) is 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol.
What is the SMILES notation for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol?
The canonical SMILES for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol is NCC1(OCCO)CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol?
The InChIKey is IKALZAVPQOUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S/c8-5-7(12-3-2-9)1-4-13(10,11)6-7/h9H,1-6,8H2.
What are the key properties of 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol?
2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol has a molecular weight of 209.27 g/mol, XLogP of -1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxyethanol is sourced from PubChem (CID 103376900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).