sodium;carbamothioyl butane-1-sulfonate;hydride

C5H12NNaO3S2 — CID 175185820

IUPACsodium;carbamothioyl butane-1-sulfonate;hydride
SMILESCCCCS(=O)(=O)OC(N)=S.[H-].[Na+]
InChIInChI=1S/C5H11NO3S2.Na.H/c1-2-3-4-11(7,8)9-5(6)10;;/h2-4H2,1H3,(H2,6,10);;/q;+1;-1
InChIKeyLGGNIJBPQQZCDV-UHFFFAOYSA-N
MW221.28 g/mol
LogP-2.51
Rot. Bonds4

About sodium;carbamothioyl butane-1-sulfonate;hydride

sodium;carbamothioyl butane-1-sulfonate;hydride (PubChem CID 175185820) has the molecular formula C5H12NNaO3S2 and a molecular weight of 221.28 g/mol. Its IUPAC name is sodium;carbamothioyl butane-1-sulfonate;hydride.

Molecular Properties

Compound Namesodium;carbamothioyl butane-1-sulfonate;hydride
PubChem CID175185820
Molecular FormulaC5H12NNaO3S2
Molecular Weight221.28 g/mol
Exact Mass221.02
IUPAC Namesodium;carbamothioyl butane-1-sulfonate;hydride
SMILESCCCCS(=O)(=O)OC(N)=S.[H-].[Na+]
InChIInChI=1S/C5H11NO3S2.Na.H/c1-2-3-4-11(7,8)9-5(6)10;;/h2-4H2,1H3,(H2,6,10);;/q;+1;-1
InChIKeyLGGNIJBPQQZCDV-UHFFFAOYSA-N
XLogP-2.51
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

sodium;dodecylsulfonyl acetate;hydride
CID 173360678
lithium;bis(O-butyl carbamothioate);hydride
CID 175317253
propyl butane-1-sulfonate
CID 12843900
sodium;hydride;methylcarbamothioyl propane-1-sulfonate
CID 174987122
calcium;fluoro butane-1-sulfonate;hydride
CID 175424220
sodium;dodecyl dodecane-1-sulfonate;hydride
CID 173412945
bis(tetradecylsulfonyl) butanedioate
CID 57157318
4-butylsulfonyloxybut-2-enyl butane-1-sulfonate
CID 134583948
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
magnesium;bis(O-butyl carbamothioate);hydride
CID 173071453
lithium;docosyl dodecane-1-sulfonate;hydride
CID 175529583

Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioyl butane-1-sulfonate;hydride?
The IUPAC name of sodium;carbamothioyl butane-1-sulfonate;hydride (CID 175185820) is sodium;carbamothioyl butane-1-sulfonate;hydride.
What is the SMILES notation for sodium;carbamothioyl butane-1-sulfonate;hydride?
The canonical SMILES for sodium;carbamothioyl butane-1-sulfonate;hydride is CCCCS(=O)(=O)OC(N)=S.[H-].[Na+].
What is the InChIKey of sodium;carbamothioyl butane-1-sulfonate;hydride?
The InChIKey is LGGNIJBPQQZCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S2.Na.H/c1-2-3-4-11(7,8)9-5(6)10;;/h2-4H2,1H3,(H2,6,10);;/q;+1;-1.
What are the key properties of sodium;carbamothioyl butane-1-sulfonate;hydride?
sodium;carbamothioyl butane-1-sulfonate;hydride has a molecular weight of 221.28 g/mol, XLogP of -2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioyl butane-1-sulfonate;hydride is sourced from PubChem (CID 175185820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).