1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate

C12H20N2O3S — CID 57283330

IUPAC1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate
SMILESCC(C)C(S)N(C(=O)OCc1ccon1)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-8(2)11(18)14(9(3)4)12(15)16-7-10-5-6-17-13-10/h5-6,8-9,11,18H,7H2,1-4H3
InChIKeyMFSLIJWTZQHPQM-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.93
Rot. Bonds5

About 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate

1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate (PubChem CID 57283330) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate
PubChem CID57283330
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate
SMILESCC(C)C(S)N(C(=O)OCc1ccon1)C(C)C
InChIInChI=1S/C12H20N2O3S/c1-8(2)11(18)14(9(3)4)12(15)16-7-10-5-6-17-13-10/h5-6,8-9,11,18H,7H2,1-4H3
InChIKeyMFSLIJWTZQHPQM-UHFFFAOYSA-N
XLogP2.93
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.93
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-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate?
The IUPAC name of 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate (CID 57283330) is 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate.
What is the SMILES notation for 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate?
The canonical SMILES for 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate is CC(C)C(S)N(C(=O)OCc1ccon1)C(C)C.
What is the InChIKey of 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate?
The InChIKey is MFSLIJWTZQHPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8(2)11(18)14(9(3)4)12(15)16-7-10-5-6-17-13-10/h5-6,8-9,11,18H,7H2,1-4H3.
What are the key properties of 1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate?
1,2-oxazol-3-ylmethyl N-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate has a molecular weight of 272.37 g/mol, XLogP of 2.93, 5 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-(2-methyl-1-sulfanylpropyl)-N-propan-2-ylcarbamate is sourced from PubChem (CID 57283330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).