2-ethenoxyethylcarbamodithioic acid

C5H9NOS2 — CID 3066861

IUPAC2-ethenoxyethylcarbamodithioic acid
SMILESC=COCCNC(=S)S
InChIInChI=1S/C5H9NOS2/c1-2-7-4-3-6-5(8)9/h2H,1,3-4H2,(H2,6,8,9)
InChIKeyIKUBJHRUCNNVHT-UHFFFAOYSA-N
MW163.27 g/mol
LogP0.95
Rot. Bonds4

About 2-ethenoxyethylcarbamodithioic acid

2-ethenoxyethylcarbamodithioic acid (PubChem CID 3066861) has the molecular formula C5H9NOS2 and a molecular weight of 163.27 g/mol. Its IUPAC name is 2-ethenoxyethylcarbamodithioic acid.

Molecular Properties

Compound Name2-ethenoxyethylcarbamodithioic acid
PubChem CID3066861
Molecular FormulaC5H9NOS2
Molecular Weight163.27 g/mol
Exact Mass163.01
IUPAC Name2-ethenoxyethylcarbamodithioic acid
SMILESC=COCCNC(=S)S
InChIInChI=1S/C5H9NOS2/c1-2-7-4-3-6-5(8)9/h2H,1,3-4H2,(H2,6,8,9)
InChIKeyIKUBJHRUCNNVHT-UHFFFAOYSA-N
XLogP0.95
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenoxyethylcarbamodithioic acid?
The IUPAC name of 2-ethenoxyethylcarbamodithioic acid (CID 3066861) is 2-ethenoxyethylcarbamodithioic acid.
What is the SMILES notation for 2-ethenoxyethylcarbamodithioic acid?
The canonical SMILES for 2-ethenoxyethylcarbamodithioic acid is C=COCCNC(=S)S.
What is the InChIKey of 2-ethenoxyethylcarbamodithioic acid?
The InChIKey is IKUBJHRUCNNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS2/c1-2-7-4-3-6-5(8)9/h2H,1,3-4H2,(H2,6,8,9).
What are the key properties of 2-ethenoxyethylcarbamodithioic acid?
2-ethenoxyethylcarbamodithioic acid has a molecular weight of 163.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxyethylcarbamodithioic acid is sourced from PubChem (CID 3066861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).