sodium;hydride;methylcarbamothioyl propane-1-sulfonate

C5H12NNaO3S2 — CID 174987122

IUPACsodium;hydride;methylcarbamothioyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(=S)NC.[H-].[Na+]
InChIInChI=1S/C5H11NO3S2.Na.H/c1-3-4-11(7,8)9-5(10)6-2;;/h3-4H2,1-2H3,(H,6,10);;/q;+1;-1
InChIKeyRTYLJCLFECNPRZ-UHFFFAOYSA-N
MW221.28 g/mol
LogP-2.64
Rot. Bonds3

About sodium;hydride;methylcarbamothioyl propane-1-sulfonate

sodium;hydride;methylcarbamothioyl propane-1-sulfonate (PubChem CID 174987122) has the molecular formula C5H12NNaO3S2 and a molecular weight of 221.28 g/mol. Its IUPAC name is sodium;hydride;methylcarbamothioyl propane-1-sulfonate.

Molecular Properties

Compound Namesodium;hydride;methylcarbamothioyl propane-1-sulfonate
PubChem CID174987122
Molecular FormulaC5H12NNaO3S2
Molecular Weight221.28 g/mol
Exact Mass221.02
IUPAC Namesodium;hydride;methylcarbamothioyl propane-1-sulfonate
SMILESCCCS(=O)(=O)OC(=S)NC.[H-].[Na+]
InChIInChI=1S/C5H11NO3S2.Na.H/c1-3-4-11(7,8)9-5(10)6-2;;/h3-4H2,1-2H3,(H,6,10);;/q;+1;-1
InChIKeyRTYLJCLFECNPRZ-UHFFFAOYSA-N
XLogP-2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-2.64
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;carbamothioyl butane-1-sulfonate;hydride
CID 175185820
bis(methylsulfanyl)carbamothioyl propane-1-sulfonate
CID 87409041
sodium;hydride;prop-2-ynyl propane-1-sulfonate
CID 175482201
propylsulfonyl propane-1-sulfonate
CID 11031687
sodium;hydride;trimethylsilyl propane-1-sulfonate
CID 173422421
sodium;dodecylsulfonyl acetate;hydride
CID 173360678
2-[2-[2-(2-propylsulfonyloxyethoxy)ethoxy]ethoxy]ethyl propane-1-sulfonate
CID 150811403
acetic acid;propylsulfonyl propane-1-sulfonate
CID 146345923
sodium;ethoxyethane;hydride;propane-1-sulfonic acid
CID 174886586
hydroxy-oxo-propylsulfonyloxyphosphanium
CID 174575206
2,2,2-trifluoroethyl propane-1-sulfonate
CID 174232866
CID 175973653
CID 175973653

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methylcarbamothioyl propane-1-sulfonate?
The IUPAC name of sodium;hydride;methylcarbamothioyl propane-1-sulfonate (CID 174987122) is sodium;hydride;methylcarbamothioyl propane-1-sulfonate.
What is the SMILES notation for sodium;hydride;methylcarbamothioyl propane-1-sulfonate?
The canonical SMILES for sodium;hydride;methylcarbamothioyl propane-1-sulfonate is CCCS(=O)(=O)OC(=S)NC.[H-].[Na+].
What is the InChIKey of sodium;hydride;methylcarbamothioyl propane-1-sulfonate?
The InChIKey is RTYLJCLFECNPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S2.Na.H/c1-3-4-11(7,8)9-5(10)6-2;;/h3-4H2,1-2H3,(H,6,10);;/q;+1;-1.
What are the key properties of sodium;hydride;methylcarbamothioyl propane-1-sulfonate?
sodium;hydride;methylcarbamothioyl propane-1-sulfonate has a molecular weight of 221.28 g/mol, XLogP of -2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methylcarbamothioyl propane-1-sulfonate is sourced from PubChem (CID 174987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).