ethylsulfanylcarbonyloxymethylcarbamic acid

C5H9NO4S — CID 173232389

IUPACethylsulfanylcarbonyloxymethylcarbamic acid
SMILESCCSC(=O)OCNC(=O)O
InChIInChI=1S/C5H9NO4S/c1-2-11-5(9)10-3-6-4(7)8/h6H,2-3H2,1H3,(H,7,8)
InChIKeyMEFIVRPSVXFTAH-UHFFFAOYSA-N
MW179.20 g/mol
LogP1.10
Rot. Bonds3

About ethylsulfanylcarbonyloxymethylcarbamic acid

ethylsulfanylcarbonyloxymethylcarbamic acid (PubChem CID 173232389) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is ethylsulfanylcarbonyloxymethylcarbamic acid.

Molecular Properties

Compound Nameethylsulfanylcarbonyloxymethylcarbamic acid
PubChem CID173232389
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Nameethylsulfanylcarbonyloxymethylcarbamic acid
SMILESCCSC(=O)OCNC(=O)O
InChIInChI=1S/C5H9NO4S/c1-2-11-5(9)10-3-6-4(7)8/h6H,2-3H2,1H3,(H,7,8)
InChIKeyMEFIVRPSVXFTAH-UHFFFAOYSA-N
XLogP1.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethylsulfanylcarbonyloxymethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethylsulfanylcarbonyloxymethylcarbamic acid?
The IUPAC name of ethylsulfanylcarbonyloxymethylcarbamic acid (CID 173232389) is ethylsulfanylcarbonyloxymethylcarbamic acid.
What is the SMILES notation for ethylsulfanylcarbonyloxymethylcarbamic acid?
The canonical SMILES for ethylsulfanylcarbonyloxymethylcarbamic acid is CCSC(=O)OCNC(=O)O.
What is the InChIKey of ethylsulfanylcarbonyloxymethylcarbamic acid?
The InChIKey is MEFIVRPSVXFTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-2-11-5(9)10-3-6-4(7)8/h6H,2-3H2,1H3,(H,7,8).
What are the key properties of ethylsulfanylcarbonyloxymethylcarbamic acid?
ethylsulfanylcarbonyloxymethylcarbamic acid has a molecular weight of 179.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylcarbonyloxymethylcarbamic acid is sourced from PubChem (CID 173232389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).