butyl 1,3-benzoxazol-2-ylsulfanylformate

C12H13NO3S — CID 2202888

IUPACbutyl 1,3-benzoxazol-2-ylsulfanylformate
SMILESCCCCOC(=O)Sc1nc2ccccc2o1
InChIInChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3
InChIKeyMJTKQBGLMBYWSU-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.86
Rot. Bonds4

About butyl 1,3-benzoxazol-2-ylsulfanylformate

butyl 1,3-benzoxazol-2-ylsulfanylformate (PubChem CID 2202888) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is butyl 1,3-benzoxazol-2-ylsulfanylformate.

Molecular Properties

Compound Namebutyl 1,3-benzoxazol-2-ylsulfanylformate
PubChem CID2202888
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Namebutyl 1,3-benzoxazol-2-ylsulfanylformate
SMILESCCCCOC(=O)Sc1nc2ccccc2o1
InChIInChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3
InChIKeyMJTKQBGLMBYWSU-UHFFFAOYSA-N
XLogP3.86
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1,3-benzoxazol-2-ylsulfanylformate?
The IUPAC name of butyl 1,3-benzoxazol-2-ylsulfanylformate (CID 2202888) is butyl 1,3-benzoxazol-2-ylsulfanylformate.
What is the SMILES notation for butyl 1,3-benzoxazol-2-ylsulfanylformate?
The canonical SMILES for butyl 1,3-benzoxazol-2-ylsulfanylformate is CCCCOC(=O)Sc1nc2ccccc2o1.
What is the InChIKey of butyl 1,3-benzoxazol-2-ylsulfanylformate?
The InChIKey is MJTKQBGLMBYWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-2-3-8-15-12(14)17-11-13-9-6-4-5-7-10(9)16-11/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 1,3-benzoxazol-2-ylsulfanylformate?
butyl 1,3-benzoxazol-2-ylsulfanylformate has a molecular weight of 251.31 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-benzoxazol-2-ylsulfanylformate is sourced from PubChem (CID 2202888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).