potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate

C7H14KNO3S3 — CID 23718527

IUPACpotassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate
SMILESCSC(=S)NCCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H15NO3S3.K/c1-13-7(12)8-5-3-2-4-6-14(9,10)11;/h2-6H2,1H3,(H,8,12)(H,9,10,11);/q;+1/p-1
InChIKeyMVJHKSNLHSUNRA-UHFFFAOYSA-M
MW295.49 g/mol
LogP-2.06
Rot. Bonds6

About potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate

potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate (PubChem CID 23718527) has the molecular formula C7H14KNO3S3 and a molecular weight of 295.49 g/mol. Its IUPAC name is potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate.

Molecular Properties

Compound Namepotassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate
PubChem CID23718527
Molecular FormulaC7H14KNO3S3
Molecular Weight295.49 g/mol
Exact Mass294.98
IUPAC Namepotassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate
SMILESCSC(=S)NCCCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H15NO3S3.K/c1-13-7(12)8-5-3-2-4-6-14(9,10)11;/h2-6H2,1H3,(H,8,12)(H,9,10,11);/q;+1/p-1
InChIKeyMVJHKSNLHSUNRA-UHFFFAOYSA-M
XLogP-2.06
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 5-2.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate?
The IUPAC name of potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate (CID 23718527) is potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate.
What is the SMILES notation for potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate?
The canonical SMILES for potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate is CSC(=S)NCCCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate?
The InChIKey is MVJHKSNLHSUNRA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H15NO3S3.K/c1-13-7(12)8-5-3-2-4-6-14(9,10)11;/h2-6H2,1H3,(H,8,12)(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate?
potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate has a molecular weight of 295.49 g/mol, XLogP of -2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-(methylsulfanylcarbothioylamino)pentane-1-sulfonate is sourced from PubChem (CID 23718527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).