S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate

C12H18N2O5S2 — CID 11595183

IUPACS-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate
SMILESCCCN(CC)S(=O)(=O)c1ncc(C(=O)CSC(C)=O)o1
InChIInChI=1S/C12H18N2O5S2/c1-4-6-14(5-2)21(17,18)12-13-7-11(19-12)10(16)8-20-9(3)15/h7H,4-6,8H2,1-3H3
InChIKeySCLULGJQSFCOMI-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.56
Rot. Bonds8

About S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate

S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate (PubChem CID 11595183) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate
PubChem CID11595183
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC NameS-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate
SMILESCCCN(CC)S(=O)(=O)c1ncc(C(=O)CSC(C)=O)o1
InChIInChI=1S/C12H18N2O5S2/c1-4-6-14(5-2)21(17,18)12-13-7-11(19-12)10(16)8-20-9(3)15/h7H,4-6,8H2,1-3H3
InChIKeySCLULGJQSFCOMI-UHFFFAOYSA-N
XLogP1.56
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate (CID 11595183) is S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate is CCCN(CC)S(=O)(=O)c1ncc(C(=O)CSC(C)=O)o1.
What is the InChIKey of S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate?
The InChIKey is SCLULGJQSFCOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-4-6-14(5-2)21(17,18)12-13-7-11(19-12)10(16)8-20-9(3)15/h7H,4-6,8H2,1-3H3.
What are the key properties of S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate?
S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate has a molecular weight of 334.42 g/mol, XLogP of 1.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[ethyl(propyl)sulfamoyl]-1,3-oxazol-5-yl]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 11595183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).