propan-2-yl N-sulfanylcarbamate

C4H9NO2S — CID 57037214

IUPACpropan-2-yl N-sulfanylcarbamate
SMILESCC(C)OC(=O)NS
InChIInChI=1S/C4H9NO2S/c1-3(2)7-4(6)5-8/h3,8H,1-2H3,(H,5,6)
InChIKeyOLSPMPHLUXITSR-UHFFFAOYSA-N
MW135.19 g/mol
LogP0.97
Rot. Bonds1

About propan-2-yl N-sulfanylcarbamate

propan-2-yl N-sulfanylcarbamate (PubChem CID 57037214) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is propan-2-yl N-sulfanylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-sulfanylcarbamate
PubChem CID57037214
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Namepropan-2-yl N-sulfanylcarbamate
SMILESCC(C)OC(=O)NS
InChIInChI=1S/C4H9NO2S/c1-3(2)7-4(6)5-8/h3,8H,1-2H3,(H,5,6)
InChIKeyOLSPMPHLUXITSR-UHFFFAOYSA-N
XLogP0.97
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-sulfanylcarbamate?
The IUPAC name of propan-2-yl N-sulfanylcarbamate (CID 57037214) is propan-2-yl N-sulfanylcarbamate.
What is the SMILES notation for propan-2-yl N-sulfanylcarbamate?
The canonical SMILES for propan-2-yl N-sulfanylcarbamate is CC(C)OC(=O)NS.
What is the InChIKey of propan-2-yl N-sulfanylcarbamate?
The InChIKey is OLSPMPHLUXITSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S/c1-3(2)7-4(6)5-8/h3,8H,1-2H3,(H,5,6).
What are the key properties of propan-2-yl N-sulfanylcarbamate?
propan-2-yl N-sulfanylcarbamate has a molecular weight of 135.19 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-sulfanylcarbamate is sourced from PubChem (CID 57037214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).