carbonothioic O,S-acid;ethyl carbamate

C4H9NO4S — CID 87891814

IUPACcarbonothioic O,S-acid;ethyl carbamate
SMILESCCOC(N)=O.O=C(O)S
InChIInChI=1S/C3H7NO2.CH2O2S/c1-2-6-3(4)5;2-1(3)4/h2H2,1H3,(H2,4,5);4H,(H,2,3)
InChIKeyPGEWIFVJRRQHOU-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.70
Rot. Bonds1

About carbonothioic O,S-acid;ethyl carbamate

carbonothioic O,S-acid;ethyl carbamate (PubChem CID 87891814) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is carbonothioic O,S-acid;ethyl carbamate.

Molecular Properties

Compound Namecarbonothioic O,S-acid;ethyl carbamate
PubChem CID87891814
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Namecarbonothioic O,S-acid;ethyl carbamate
SMILESCCOC(N)=O.O=C(O)S
InChIInChI=1S/C3H7NO2.CH2O2S/c1-2-6-3(4)5;2-1(3)4/h2H2,1H3,(H2,4,5);4H,(H,2,3)
InChIKeyPGEWIFVJRRQHOU-UHFFFAOYSA-N
XLogP0.70
TPSA89.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbonothioic O,S-acid;ethyl carbamate?
The IUPAC name of carbonothioic O,S-acid;ethyl carbamate (CID 87891814) is carbonothioic O,S-acid;ethyl carbamate.
What is the SMILES notation for carbonothioic O,S-acid;ethyl carbamate?
The canonical SMILES for carbonothioic O,S-acid;ethyl carbamate is CCOC(N)=O.O=C(O)S.
What is the InChIKey of carbonothioic O,S-acid;ethyl carbamate?
The InChIKey is PGEWIFVJRRQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.CH2O2S/c1-2-6-3(4)5;2-1(3)4/h2H2,1H3,(H2,4,5);4H,(H,2,3).
What are the key properties of carbonothioic O,S-acid;ethyl carbamate?
carbonothioic O,S-acid;ethyl carbamate has a molecular weight of 167.19 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonothioic O,S-acid;ethyl carbamate is sourced from PubChem (CID 87891814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).