[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine

C9H14N2O2S2 — CID 115337842

IUPAC[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine
SMILESNCC1(Cc2nccs2)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O2S2/c10-6-9(1-4-15(12,13)7-9)5-8-11-2-3-14-8/h2-3H,1,4-7,10H2
InChIKeyUYDYZGBBIJBUSU-UHFFFAOYSA-N
MW246.36 g/mol
LogP0.45
Rot. Bonds3

About [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine

[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine (PubChem CID 115337842) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine
PubChem CID115337842
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine
SMILESNCC1(Cc2nccs2)CCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O2S2/c10-6-9(1-4-15(12,13)7-9)5-8-11-2-3-14-8/h2-3H,1,4-7,10H2
InChIKeyUYDYZGBBIJBUSU-UHFFFAOYSA-N
XLogP0.45
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine?
The IUPAC name of [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine (CID 115337842) is [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine?
The canonical SMILES for [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine is NCC1(Cc2nccs2)CCS(=O)(=O)C1.
What is the InChIKey of [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine?
The InChIKey is UYDYZGBBIJBUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c10-6-9(1-4-15(12,13)7-9)5-8-11-2-3-14-8/h2-3H,1,4-7,10H2.
What are the key properties of [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine?
[1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine has a molecular weight of 246.36 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-3-(1,3-thiazol-2-ylmethyl)thiolan-3-yl]methanamine is sourced from PubChem (CID 115337842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).