sodium;hydride;2-isothiocyanatoethanesulfonic acid

C3H6NNaO3S2 — CID 173312438

IUPACsodium;hydride;2-isothiocyanatoethanesulfonic acid
SMILESO=S(=O)(O)CCN=C=S.[H-].[Na+]
InChIInChI=1S/C3H5NO3S2.Na.H/c5-9(6,7)2-1-4-3-8;;/h1-2H2,(H,5,6,7);;/q;+1;-1
InChIKeyAIMZIDKMZUAPQZ-UHFFFAOYSA-N
MW191.21 g/mol
LogP-2.91
Rot. Bonds3

About sodium;hydride;2-isothiocyanatoethanesulfonic acid

sodium;hydride;2-isothiocyanatoethanesulfonic acid (PubChem CID 173312438) has the molecular formula C3H6NNaO3S2 and a molecular weight of 191.21 g/mol. Its IUPAC name is sodium;hydride;2-isothiocyanatoethanesulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-isothiocyanatoethanesulfonic acid
PubChem CID173312438
Molecular FormulaC3H6NNaO3S2
Molecular Weight191.21 g/mol
Exact Mass190.97
IUPAC Namesodium;hydride;2-isothiocyanatoethanesulfonic acid
SMILESO=S(=O)(O)CCN=C=S.[H-].[Na+]
InChIInChI=1S/C3H5NO3S2.Na.H/c5-9(6,7)2-1-4-3-8;;/h1-2H2,(H,5,6,7);;/q;+1;-1
InChIKeyAIMZIDKMZUAPQZ-UHFFFAOYSA-N
XLogP-2.91
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.21
LogP ≤ 5-2.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze sodium;hydride;2-isothiocyanatoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isothiocyanato-9-methylsulfonylnonane
CID 24989685
calcium;ethane-1,2-disulfonic acid;hydride
CID 173073207
sodium;hydride;octadecane-1,18-disulfonic acid
CID 174554044
sodium;hydride;2-hydroxyethanesulfonic acid
CID 173006152
sodium;decane-1,10-disulfonic acid;hydride
CID 173097800
sodium;2-bromoethanesulfonic acid;hydride
CID 172996563
ethane-1,2-disulfonic acid;methane
CID 161397392
sodium;hydride;1-isothiocyanatododecane
CID 173360383
lithium;hydride;2-hydroxyethanesulfonic acid
CID 173041120
sodium N-(3-sulfopropyl)ethanimidate
CID 102438336
sodium N-(4-sulfobutyl)heptadecanimidate
CID 101284406
sodium N-(4-sulfobutyl)tridecanimidate
CID 101284390

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-isothiocyanatoethanesulfonic acid?
The IUPAC name of sodium;hydride;2-isothiocyanatoethanesulfonic acid (CID 173312438) is sodium;hydride;2-isothiocyanatoethanesulfonic acid.
What is the SMILES notation for sodium;hydride;2-isothiocyanatoethanesulfonic acid?
The canonical SMILES for sodium;hydride;2-isothiocyanatoethanesulfonic acid is O=S(=O)(O)CCN=C=S.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-isothiocyanatoethanesulfonic acid?
The InChIKey is AIMZIDKMZUAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5NO3S2.Na.H/c5-9(6,7)2-1-4-3-8;;/h1-2H2,(H,5,6,7);;/q;+1;-1.
What are the key properties of sodium;hydride;2-isothiocyanatoethanesulfonic acid?
sodium;hydride;2-isothiocyanatoethanesulfonic acid has a molecular weight of 191.21 g/mol, XLogP of -2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-isothiocyanatoethanesulfonic acid is sourced from PubChem (CID 173312438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).