propanenitrile;sulfanyl propane-1-sulfonate

C6H13NO3S2 — CID 162242424

IUPACpropanenitrile;sulfanyl propane-1-sulfonate
SMILESCCC#N.CCCS(=O)(=O)OS
InChIInChI=1S/C3H5N.C3H8O3S2/c1-2-3-4;1-2-3-8(4,5)6-7/h2H2,1H3;7H,2-3H2,1H3
InChIKeyZWWLSMQGDJKBQA-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.51
Rot. Bonds3

About propanenitrile;sulfanyl propane-1-sulfonate

propanenitrile;sulfanyl propane-1-sulfonate (PubChem CID 162242424) has the molecular formula C6H13NO3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is propanenitrile;sulfanyl propane-1-sulfonate.

Molecular Properties

Compound Namepropanenitrile;sulfanyl propane-1-sulfonate
PubChem CID162242424
Molecular FormulaC6H13NO3S2
Molecular Weight211.31 g/mol
Exact Mass211.03
IUPAC Namepropanenitrile;sulfanyl propane-1-sulfonate
SMILESCCC#N.CCCS(=O)(=O)OS
InChIInChI=1S/C3H5N.C3H8O3S2/c1-2-3-4;1-2-3-8(4,5)6-7/h2H2,1H3;7H,2-3H2,1H3
InChIKeyZWWLSMQGDJKBQA-UHFFFAOYSA-N
XLogP1.51
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propanenitrile;sulfanyl propane-1-sulfonate?
The IUPAC name of propanenitrile;sulfanyl propane-1-sulfonate (CID 162242424) is propanenitrile;sulfanyl propane-1-sulfonate.
What is the SMILES notation for propanenitrile;sulfanyl propane-1-sulfonate?
The canonical SMILES for propanenitrile;sulfanyl propane-1-sulfonate is CCC#N.CCCS(=O)(=O)OS.
What is the InChIKey of propanenitrile;sulfanyl propane-1-sulfonate?
The InChIKey is ZWWLSMQGDJKBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N.C3H8O3S2/c1-2-3-4;1-2-3-8(4,5)6-7/h2H2,1H3;7H,2-3H2,1H3.
What are the key properties of propanenitrile;sulfanyl propane-1-sulfonate?
propanenitrile;sulfanyl propane-1-sulfonate has a molecular weight of 211.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanenitrile;sulfanyl propane-1-sulfonate is sourced from PubChem (CID 162242424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).