1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate

C9H14N2O3S — CID 88774680

IUPAC1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate
SMILESCC(CS)N(C)C(=O)OCc1ccon1
InChIInChI=1S/C9H14N2O3S/c1-7(6-15)11(2)9(12)13-5-8-3-4-14-10-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyAAOPQVKVXOANNU-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.56
Rot. Bonds4

About 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate

1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate (PubChem CID 88774680) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate.

Molecular Properties

Compound Name1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate
PubChem CID88774680
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate
SMILESCC(CS)N(C)C(=O)OCc1ccon1
InChIInChI=1S/C9H14N2O3S/c1-7(6-15)11(2)9(12)13-5-8-3-4-14-10-8/h3-4,7,15H,5-6H2,1-2H3
InChIKeyAAOPQVKVXOANNU-UHFFFAOYSA-N
XLogP1.56
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methyl-N-(1-sulfanylpropan-2-yl)carbamate?
The IUPAC name of 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate (CID 88774680) is 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate.
What is the SMILES notation for 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate?
The canonical SMILES for 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate is CC(CS)N(C)C(=O)OCc1ccon1.
What is the InChIKey of 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate?
The InChIKey is AAOPQVKVXOANNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-7(6-15)11(2)9(12)13-5-8-3-4-14-10-8/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate?
1,2-oxazol-3-ylmethyl N-methyl-N-(1-sulfanylpropan-2-yl)carbamate has a molecular weight of 230.29 g/mol, XLogP of 1.56, 4 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-methyl-N-(1-sulfanylpropan-2-yl)carbamate is sourced from PubChem (CID 88774680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).