ethoxycarbonyloxy(methyl)carbamodithioic acid

C5H9NO3S2 — CID 154014787

IUPACethoxycarbonyloxy(methyl)carbamodithioic acid
SMILESCCOC(=O)ON(C)C(=S)S
InChIInChI=1S/C5H9NO3S2/c1-3-8-5(7)9-6(2)4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyKRNOSXBRCLJIJQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.22
Rot. Bonds1

About ethoxycarbonyloxy(methyl)carbamodithioic acid

ethoxycarbonyloxy(methyl)carbamodithioic acid (PubChem CID 154014787) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethoxycarbonyloxy(methyl)carbamodithioic acid.

Molecular Properties

Compound Nameethoxycarbonyloxy(methyl)carbamodithioic acid
PubChem CID154014787
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Nameethoxycarbonyloxy(methyl)carbamodithioic acid
SMILESCCOC(=O)ON(C)C(=S)S
InChIInChI=1S/C5H9NO3S2/c1-3-8-5(7)9-6(2)4(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyKRNOSXBRCLJIJQ-UHFFFAOYSA-N
XLogP1.22
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethoxycarbonyloxy(methyl)carbamodithioic 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 ethoxycarbonyloxy(methyl)carbamodithioic acid?
The IUPAC name of ethoxycarbonyloxy(methyl)carbamodithioic acid (CID 154014787) is ethoxycarbonyloxy(methyl)carbamodithioic acid.
What is the SMILES notation for ethoxycarbonyloxy(methyl)carbamodithioic acid?
The canonical SMILES for ethoxycarbonyloxy(methyl)carbamodithioic acid is CCOC(=O)ON(C)C(=S)S.
What is the InChIKey of ethoxycarbonyloxy(methyl)carbamodithioic acid?
The InChIKey is KRNOSXBRCLJIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S2/c1-3-8-5(7)9-6(2)4(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of ethoxycarbonyloxy(methyl)carbamodithioic acid?
ethoxycarbonyloxy(methyl)carbamodithioic acid has a molecular weight of 195.26 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxy(methyl)carbamodithioic acid is sourced from PubChem (CID 154014787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).