4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one

C8H15NO3S — CID 82396234

IUPAC4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one
SMILESCC(C)C1C(=O)C(CN)CS1(=O)=O
InChIInChI=1S/C8H15NO3S/c1-5(2)8-7(10)6(3-9)4-13(8,11)12/h5-6,8H,3-4,9H2,1-2H3
InChIKeyGVYAUCQRXZXYDI-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.42
Rot. Bonds2

About 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one

4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one (PubChem CID 82396234) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one
PubChem CID82396234
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one
SMILESCC(C)C1C(=O)C(CN)CS1(=O)=O
InChIInChI=1S/C8H15NO3S/c1-5(2)8-7(10)6(3-9)4-13(8,11)12/h5-6,8H,3-4,9H2,1-2H3
InChIKeyGVYAUCQRXZXYDI-UHFFFAOYSA-N
XLogP-0.42
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.42
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-dioxo-2-propan-2-ylthiolan-3-one?
The IUPAC name of 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one (CID 82396234) is 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one.
What is the SMILES notation for 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one?
The canonical SMILES for 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one is CC(C)C1C(=O)C(CN)CS1(=O)=O.
What is the InChIKey of 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one?
The InChIKey is GVYAUCQRXZXYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(2)8-7(10)6(3-9)4-13(8,11)12/h5-6,8H,3-4,9H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one?
4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one has a molecular weight of 205.28 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one is sourced from PubChem (CID 82396234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).