sodium N-(2-hydroxyethyl)carbamodithioate

C3H6NNaOS2 — CID 23685984

IUPACsodium N-(2-hydroxyethyl)carbamodithioate
SMILESOCCNC(=S)[S-].[Na+]
InChIInChI=1S/C3H7NOS2.Na/c5-2-1-4-3(6)7;/h5H,1-2H2,(H2,4,6,7);/q;+1/p-1
InChIKeyRBPTUZAGNVCQFO-UHFFFAOYSA-M
MW159.21 g/mol
LogP-3.60
Rot. Bonds2

About sodium N-(2-hydroxyethyl)carbamodithioate

sodium N-(2-hydroxyethyl)carbamodithioate (PubChem CID 23685984) has the molecular formula C3H6NNaOS2 and a molecular weight of 159.21 g/mol. Its IUPAC name is sodium N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Namesodium N-(2-hydroxyethyl)carbamodithioate
PubChem CID23685984
Molecular FormulaC3H6NNaOS2
Molecular Weight159.21 g/mol
Exact Mass158.98
IUPAC Namesodium N-(2-hydroxyethyl)carbamodithioate
SMILESOCCNC(=S)[S-].[Na+]
InChIInChI=1S/C3H7NOS2.Na/c5-2-1-4-3(6)7;/h5H,1-2H2,(H2,4,6,7);/q;+1/p-1
InChIKeyRBPTUZAGNVCQFO-UHFFFAOYSA-M
XLogP-3.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 5-3.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethyl)carbamodithioate?
The IUPAC name of sodium N-(2-hydroxyethyl)carbamodithioate (CID 23685984) is sodium N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for sodium N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for sodium N-(2-hydroxyethyl)carbamodithioate is OCCNC(=S)[S-].[Na+].
What is the InChIKey of sodium N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is RBPTUZAGNVCQFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NOS2.Na/c5-2-1-4-3(6)7;/h5H,1-2H2,(H2,4,6,7);/q;+1/p-1.
What are the key properties of sodium N-(2-hydroxyethyl)carbamodithioate?
sodium N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 159.21 g/mol, XLogP of -3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 23685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).