tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene

C8H12N2O2S — CID 174652955

IUPACtert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
SMILESCC(C)(C)OC(N)=O.c1sc2nc1-2
InChIInChI=1S/C5H11NO2.C3HNS/c1-5(2,3)8-4(6)7;1-2-3(4-2)5-1/h1-3H3,(H2,6,7);1H
InChIKeyQVNXBYBUNMFCRC-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.00
Rot. Bonds

About tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene

tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene (PubChem CID 174652955) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene.

Molecular Properties

Compound Nametert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
PubChem CID174652955
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Nametert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
SMILESCC(C)(C)OC(N)=O.c1sc2nc1-2
InChIInChI=1S/C5H11NO2.C3HNS/c1-5(2,3)8-4(6)7;1-2-3(4-2)5-1/h1-3H3,(H2,6,7);1H
InChIKeyQVNXBYBUNMFCRC-UHFFFAOYSA-N
XLogP2.00
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.00
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;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene?
The IUPAC name of tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene (CID 174652955) is tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene.
What is the SMILES notation for tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene?
The canonical SMILES for tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene is CC(C)(C)OC(N)=O.c1sc2nc1-2.
What is the InChIKey of tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene?
The InChIKey is QVNXBYBUNMFCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3HNS/c1-5(2,3)8-4(6)7;1-2-3(4-2)5-1/h1-3H3,(H2,6,7);1H.
What are the key properties of tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene?
tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene has a molecular weight of 200.26 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene is sourced from PubChem (CID 174652955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).