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

C9H14N2O3S — CID 115037810

IUPAC5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
SMILESCC1(c2cnc(N)o2)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c1-9(7-5-11-8(10)14-7)3-2-4-15(12,13)6-9/h5H,2-4,6H2,1H3,(H2,10,11)
InChIKeyRJTRKVVKIOSFGL-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.72
Rot. Bonds1

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

5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine (PubChem CID 115037810) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
PubChem CID115037810
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine
SMILESCC1(c2cnc(N)o2)CCCS(=O)(=O)C1
InChIInChI=1S/C9H14N2O3S/c1-9(7-5-11-8(10)14-7)3-2-4-15(12,13)6-9/h5H,2-4,6H2,1H3,(H2,10,11)
InChIKeyRJTRKVVKIOSFGL-UHFFFAOYSA-N
XLogP0.72
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.72
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-dioxothian-3-yl)-1,3-oxazol-2-amine?
The IUPAC name of 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine (CID 115037810) is 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine is CC1(c2cnc(N)o2)CCCS(=O)(=O)C1.
What is the InChIKey of 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
The InChIKey is RJTRKVVKIOSFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-9(7-5-11-8(10)14-7)3-2-4-15(12,13)6-9/h5H,2-4,6H2,1H3,(H2,10,11).
What are the key properties of 5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine?
5-(3-methyl-1,1-dioxothian-3-yl)-1,3-oxazol-2-amine has a molecular weight of 230.29 g/mol, XLogP of 0.72, 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-dioxothian-3-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 115037810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).