3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine

C12H20N2O3S — CID 113422169

IUPAC3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine
SMILESCC(C)Cc1c(C2CCCCS2(=O)=O)noc1N
InChIInChI=1S/C12H20N2O3S/c1-8(2)7-9-11(14-17-12(9)13)10-5-3-4-6-18(10,15)16/h8,10H,3-7,13H2,1-2H3
InChIKeyXNKYQPQAZHKQPB-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.10
Rot. Bonds3

About 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine

3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine (PubChem CID 113422169) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine
PubChem CID113422169
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine
SMILESCC(C)Cc1c(C2CCCCS2(=O)=O)noc1N
InChIInChI=1S/C12H20N2O3S/c1-8(2)7-9-11(14-17-12(9)13)10-5-3-4-6-18(10,15)16/h8,10H,3-7,13H2,1-2H3
InChIKeyXNKYQPQAZHKQPB-UHFFFAOYSA-N
XLogP2.10
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine (CID 113422169) is 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine is CC(C)Cc1c(C2CCCCS2(=O)=O)noc1N.
What is the InChIKey of 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine?
The InChIKey is XNKYQPQAZHKQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(2)7-9-11(14-17-12(9)13)10-5-3-4-6-18(10,15)16/h8,10H,3-7,13H2,1-2H3.
What are the key properties of 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine?
3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine has a molecular weight of 272.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-2-yl)-4-(2-methylpropyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 113422169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).