tert-butyl N-phenylsulfanylcarbamate

C11H15NO2S — CID 22906798

IUPACtert-butyl N-phenylsulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
InChIKeyYNSFRWVJQKHSLS-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl N-phenylsulfanylcarbamate

tert-butyl N-phenylsulfanylcarbamate (PubChem CID 22906798) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is tert-butyl N-phenylsulfanylcarbamate.

Molecular Properties

Compound Nametert-butyl N-phenylsulfanylcarbamate
PubChem CID22906798
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Nametert-butyl N-phenylsulfanylcarbamate
SMILESCC(C)(C)OC(=O)NSc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13)
InChIKeyYNSFRWVJQKHSLS-UHFFFAOYSA-N
XLogP3.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenylsulfanylcarbamate?
The IUPAC name of tert-butyl N-phenylsulfanylcarbamate (CID 22906798) is tert-butyl N-phenylsulfanylcarbamate.
What is the SMILES notation for tert-butyl N-phenylsulfanylcarbamate?
The canonical SMILES for tert-butyl N-phenylsulfanylcarbamate is CC(C)(C)OC(=O)NSc1ccccc1.
What is the InChIKey of tert-butyl N-phenylsulfanylcarbamate?
The InChIKey is YNSFRWVJQKHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(2,3)14-10(13)12-15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-phenylsulfanylcarbamate?
tert-butyl N-phenylsulfanylcarbamate has a molecular weight of 225.31 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenylsulfanylcarbamate is sourced from PubChem (CID 22906798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).