(prop-2-enylamino)methoxymethanedithioic acid

C5H9NOS2 — CID 141284890

IUPAC(prop-2-enylamino)methoxymethanedithioic acid
SMILESC=CCNCOC(=S)S
InChIInChI=1S/C5H9NOS2/c1-2-3-6-4-7-5(8)9/h2,6H,1,3-4H2,(H,8,9)
InChIKeyAJMSOPOECUHXRL-UHFFFAOYSA-N
MW163.27 g/mol
LogP0.95
Rot. Bonds4

About (prop-2-enylamino)methoxymethanedithioic acid

(prop-2-enylamino)methoxymethanedithioic acid (PubChem CID 141284890) has the molecular formula C5H9NOS2 and a molecular weight of 163.27 g/mol. Its IUPAC name is (prop-2-enylamino)methoxymethanedithioic acid.

Molecular Properties

Compound Name(prop-2-enylamino)methoxymethanedithioic acid
PubChem CID141284890
Molecular FormulaC5H9NOS2
Molecular Weight163.27 g/mol
Exact Mass163.01
IUPAC Name(prop-2-enylamino)methoxymethanedithioic acid
SMILESC=CCNCOC(=S)S
InChIInChI=1S/C5H9NOS2/c1-2-3-6-4-7-5(8)9/h2,6H,1,3-4H2,(H,8,9)
InChIKeyAJMSOPOECUHXRL-UHFFFAOYSA-N
XLogP0.95
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (prop-2-enylamino)methoxymethanedithioic acid?
The IUPAC name of (prop-2-enylamino)methoxymethanedithioic acid (CID 141284890) is (prop-2-enylamino)methoxymethanedithioic acid.
What is the SMILES notation for (prop-2-enylamino)methoxymethanedithioic acid?
The canonical SMILES for (prop-2-enylamino)methoxymethanedithioic acid is C=CCNCOC(=S)S.
What is the InChIKey of (prop-2-enylamino)methoxymethanedithioic acid?
The InChIKey is AJMSOPOECUHXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS2/c1-2-3-6-4-7-5(8)9/h2,6H,1,3-4H2,(H,8,9).
What are the key properties of (prop-2-enylamino)methoxymethanedithioic acid?
(prop-2-enylamino)methoxymethanedithioic acid has a molecular weight of 163.27 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (prop-2-enylamino)methoxymethanedithioic acid is sourced from PubChem (CID 141284890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).