[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate

C19H19NO4S — CID 2485559

IUPAC[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cc(-c2ccc(C)cc2)c2oc(=O)sc2c1
InChIInChI=1S/C19H19NO4S/c1-3-4-9-20-18(21)23-14-10-15(13-7-5-12(2)6-8-13)17-16(11-14)25-19(22)24-17/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyWHUOZPNNGJBXPY-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.72
Rot. Bonds5

About [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate

[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate (PubChem CID 2485559) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate.

Molecular Properties

Compound Name[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate
PubChem CID2485559
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1cc(-c2ccc(C)cc2)c2oc(=O)sc2c1
InChIInChI=1S/C19H19NO4S/c1-3-4-9-20-18(21)23-14-10-15(13-7-5-12(2)6-8-13)17-16(11-14)25-19(22)24-17/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyWHUOZPNNGJBXPY-UHFFFAOYSA-N
XLogP4.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate?
The IUPAC name of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate (CID 2485559) is [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate.
What is the SMILES notation for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate?
The canonical SMILES for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate is CCCCNC(=O)Oc1cc(-c2ccc(C)cc2)c2oc(=O)sc2c1.
What is the InChIKey of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate?
The InChIKey is WHUOZPNNGJBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-3-4-9-20-18(21)23-14-10-15(13-7-5-12(2)6-8-13)17-16(11-14)25-19(22)24-17/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate?
[7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate has a molecular weight of 357.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-methylphenyl)-2-oxo-1,3-benzoxathiol-5-yl] N-butylcarbamate is sourced from PubChem (CID 2485559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).