butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate

C9H13NO3S — CID 106920687

IUPACbutyl 2-(1,3-oxazol-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)CSc1ncco1
InChIInChI=1S/C9H13NO3S/c1-2-3-5-12-8(11)7-14-9-10-4-6-13-9/h4,6H,2-3,5,7H2,1H3
InChIKeyDXUXMBPTPHRIMI-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.11
Rot. Bonds6

About butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate

butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate (PubChem CID 106920687) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-(1,3-oxazol-2-ylsulfanyl)acetate
PubChem CID106920687
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namebutyl 2-(1,3-oxazol-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)CSc1ncco1
InChIInChI=1S/C9H13NO3S/c1-2-3-5-12-8(11)7-14-9-10-4-6-13-9/h4,6H,2-3,5,7H2,1H3
InChIKeyDXUXMBPTPHRIMI-UHFFFAOYSA-N
XLogP2.11
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate?
The IUPAC name of butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate (CID 106920687) is butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate?
The canonical SMILES for butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate is CCCCOC(=O)CSc1ncco1.
What is the InChIKey of butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate?
The InChIKey is DXUXMBPTPHRIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-2-3-5-12-8(11)7-14-9-10-4-6-13-9/h4,6H,2-3,5,7H2,1H3.
What are the key properties of butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate?
butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate has a molecular weight of 215.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1,3-oxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 106920687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).