tert-butyl carbamate;1-methylsulfonylpropane

C9H21NO4S — CID 174621331

IUPACtert-butyl carbamate;1-methylsulfonylpropane
SMILESCC(C)(C)OC(N)=O.CCCS(C)(=O)=O
InChIInChI=1S/C5H11NO2.C4H10O2S/c1-5(2,3)8-4(6)7;1-3-4-7(2,5)6/h1-3H3,(H2,6,7);3-4H2,1-2H3
InChIKeyZPDYMYPTLNUKOP-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl carbamate;1-methylsulfonylpropane

tert-butyl carbamate;1-methylsulfonylpropane (PubChem CID 174621331) has the molecular formula C9H21NO4S and a molecular weight of 239.34 g/mol. Its IUPAC name is tert-butyl carbamate;1-methylsulfonylpropane.

Molecular Properties

Compound Nametert-butyl carbamate;1-methylsulfonylpropane
PubChem CID174621331
Molecular FormulaC9H21NO4S
Molecular Weight239.34 g/mol
Exact Mass239.12
IUPAC Nametert-butyl carbamate;1-methylsulfonylpropane
SMILESCC(C)(C)OC(N)=O.CCCS(C)(=O)=O
InChIInChI=1S/C5H11NO2.C4H10O2S/c1-5(2,3)8-4(6)7;1-3-4-7(2,5)6/h1-3H3,(H2,6,7);3-4H2,1-2H3
InChIKeyZPDYMYPTLNUKOP-UHFFFAOYSA-N
XLogP1.32
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;1-methylsulfonylpropane?
The IUPAC name of tert-butyl carbamate;1-methylsulfonylpropane (CID 174621331) is tert-butyl carbamate;1-methylsulfonylpropane.
What is the SMILES notation for tert-butyl carbamate;1-methylsulfonylpropane?
The canonical SMILES for tert-butyl carbamate;1-methylsulfonylpropane is CC(C)(C)OC(N)=O.CCCS(C)(=O)=O.
What is the InChIKey of tert-butyl carbamate;1-methylsulfonylpropane?
The InChIKey is ZPDYMYPTLNUKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C4H10O2S/c1-5(2,3)8-4(6)7;1-3-4-7(2,5)6/h1-3H3,(H2,6,7);3-4H2,1-2H3.
What are the key properties of tert-butyl carbamate;1-methylsulfonylpropane?
tert-butyl carbamate;1-methylsulfonylpropane has a molecular weight of 239.34 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;1-methylsulfonylpropane is sourced from PubChem (CID 174621331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).