1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate

C11H18N2O3S — CID 57189548

IUPAC1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate
SMILESCCCC(S)N(CC)C(=O)OCc1ccon1
InChIInChI=1S/C11H18N2O3S/c1-3-5-10(17)13(4-2)11(14)15-8-9-6-7-16-12-9/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyUMKMACXORXDFLP-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.69
Rot. Bonds6

About 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate

1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate (PubChem CID 57189548) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate.

Molecular Properties

Compound Name1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate
PubChem CID57189548
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate
SMILESCCCC(S)N(CC)C(=O)OCc1ccon1
InChIInChI=1S/C11H18N2O3S/c1-3-5-10(17)13(4-2)11(14)15-8-9-6-7-16-12-9/h6-7,10,17H,3-5,8H2,1-2H3
InChIKeyUMKMACXORXDFLP-UHFFFAOYSA-N
XLogP2.69
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate?
The IUPAC name of 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate (CID 57189548) is 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate.
What is the SMILES notation for 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate?
The canonical SMILES for 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate is CCCC(S)N(CC)C(=O)OCc1ccon1.
What is the InChIKey of 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate?
The InChIKey is UMKMACXORXDFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-3-5-10(17)13(4-2)11(14)15-8-9-6-7-16-12-9/h6-7,10,17H,3-5,8H2,1-2H3.
What are the key properties of 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate?
1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate has a molecular weight of 258.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazol-3-ylmethyl N-ethyl-N-(1-sulfanylbutyl)carbamate is sourced from PubChem (CID 57189548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).