5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine

C8H12N2O3S — CID 115029583

IUPAC5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine
SMILESCC1(c2cnc(N)o2)CCS(=O)(=O)C1
InChIInChI=1S/C8H12N2O3S/c1-8(2-3-14(11,12)5-8)6-4-10-7(9)13-6/h4H,2-3,5H2,1H3,(H2,9,10)
InChIKeySIUVTPXKYDYSBC-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.33
Rot. Bonds1

About 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine

5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine (PubChem CID 115029583) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine
PubChem CID115029583
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine
SMILESCC1(c2cnc(N)o2)CCS(=O)(=O)C1
InChIInChI=1S/C8H12N2O3S/c1-8(2-3-14(11,12)5-8)6-4-10-7(9)13-6/h4H,2-3,5H2,1H3,(H2,9,10)
InChIKeySIUVTPXKYDYSBC-UHFFFAOYSA-N
XLogP0.33
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine?
The IUPAC name of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine (CID 115029583) is 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine is CC1(c2cnc(N)o2)CCS(=O)(=O)C1.
What is the InChIKey of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine?
The InChIKey is SIUVTPXKYDYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-8(2-3-14(11,12)5-8)6-4-10-7(9)13-6/h4H,2-3,5H2,1H3,(H2,9,10).
What are the key properties of 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine?
5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine has a molecular weight of 216.26 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,1-dioxothiolan-3-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 115029583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).