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

C9H19NO4S — CID 103377189

IUPAC3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol
SMILESCC(O)C(C)OC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO4S/c1-7(11)8(2)14-9(5-10)3-4-15(12,13)6-9/h7-8,11H,3-6,10H2,1-2H3
InChIKeyMKDFKUOTYRSTDT-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.71
Rot. Bonds4

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

3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol (PubChem CID 103377189) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol
PubChem CID103377189
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol
SMILESCC(O)C(C)OC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C9H19NO4S/c1-7(11)8(2)14-9(5-10)3-4-15(12,13)6-9/h7-8,11H,3-6,10H2,1-2H3
InChIKeyMKDFKUOTYRSTDT-UHFFFAOYSA-N
XLogP-0.71
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol?
The IUPAC name of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol (CID 103377189) is 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol.
What is the SMILES notation for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol?
The canonical SMILES for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol is CC(O)C(C)OC1(CN)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol?
The InChIKey is MKDFKUOTYRSTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-7(11)8(2)14-9(5-10)3-4-15(12,13)6-9/h7-8,11H,3-6,10H2,1-2H3.
What are the key properties of 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol?
3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol has a molecular weight of 237.32 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-1,1-dioxothiolan-3-yl]oxybutan-2-ol is sourced from PubChem (CID 103377189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).