sodium N-(2-methoxyethyl)carbamodithioate

C4H8NNaOS2 — CID 23704370

IUPACsodium N-(2-methoxyethyl)carbamodithioate
SMILESCOCCNC(=S)[S-].[Na+]
InChIInChI=1S/C4H9NOS2.Na/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);/q;+1/p-1
InChIKeyWURUYXYRWIIUKQ-UHFFFAOYSA-M
MW173.24 g/mol
LogP-2.94
Rot. Bonds3

About sodium N-(2-methoxyethyl)carbamodithioate

sodium N-(2-methoxyethyl)carbamodithioate (PubChem CID 23704370) has the molecular formula C4H8NNaOS2 and a molecular weight of 173.24 g/mol. Its IUPAC name is sodium N-(2-methoxyethyl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(2-methoxyethyl)carbamodithioate
PubChem CID23704370
Molecular FormulaC4H8NNaOS2
Molecular Weight173.24 g/mol
Exact Mass172.99
IUPAC Namesodium N-(2-methoxyethyl)carbamodithioate
SMILESCOCCNC(=S)[S-].[Na+]
InChIInChI=1S/C4H9NOS2.Na/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);/q;+1/p-1
InChIKeyWURUYXYRWIIUKQ-UHFFFAOYSA-M
XLogP-2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 5-2.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(2-methoxyethyl)carbamodithioate?
The IUPAC name of sodium N-(2-methoxyethyl)carbamodithioate (CID 23704370) is sodium N-(2-methoxyethyl)carbamodithioate.
What is the SMILES notation for sodium N-(2-methoxyethyl)carbamodithioate?
The canonical SMILES for sodium N-(2-methoxyethyl)carbamodithioate is COCCNC(=S)[S-].[Na+].
What is the InChIKey of sodium N-(2-methoxyethyl)carbamodithioate?
The InChIKey is WURUYXYRWIIUKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NOS2.Na/c1-6-3-2-5-4(7)8;/h2-3H2,1H3,(H2,5,7,8);/q;+1/p-1.
What are the key properties of sodium N-(2-methoxyethyl)carbamodithioate?
sodium N-(2-methoxyethyl)carbamodithioate has a molecular weight of 173.24 g/mol, XLogP of -2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-methoxyethyl)carbamodithioate is sourced from PubChem (CID 23704370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).