3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine

C7H9ClN2O3S — CID 105498371

IUPAC3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine
SMILESNc1onc(Cl)c1C1CCCS1(=O)=O
InChIInChI=1S/C7H9ClN2O3S/c8-6-5(7(9)13-10-6)4-2-1-3-14(4,11)12/h4H,1-3,9H2
InChIKeyBNPMCLOYJDVXFU-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.16
Rot. Bonds1

About 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine

3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine (PubChem CID 105498371) has the molecular formula C7H9ClN2O3S and a molecular weight of 236.68 g/mol. Its IUPAC name is 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine
PubChem CID105498371
Molecular FormulaC7H9ClN2O3S
Molecular Weight236.68 g/mol
Exact Mass236.00
IUPAC Name3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine
SMILESNc1onc(Cl)c1C1CCCS1(=O)=O
InChIInChI=1S/C7H9ClN2O3S/c8-6-5(7(9)13-10-6)4-2-1-3-14(4,11)12/h4H,1-3,9H2
InChIKeyBNPMCLOYJDVXFU-UHFFFAOYSA-N
XLogP1.16
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine?
The IUPAC name of 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine (CID 105498371) is 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine is Nc1onc(Cl)c1C1CCCS1(=O)=O.
What is the InChIKey of 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine?
The InChIKey is BNPMCLOYJDVXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O3S/c8-6-5(7(9)13-10-6)4-2-1-3-14(4,11)12/h4H,1-3,9H2.
What are the key properties of 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine?
3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine has a molecular weight of 236.68 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1-dioxothiolan-2-yl)-1,2-oxazol-5-amine is sourced from PubChem (CID 105498371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).