potassium N-(2-sulfoethyl)carbamodithioate

C3H6KNO3S3 — CID 158001071

IUPACpotassium N-(2-sulfoethyl)carbamodithioate
SMILESO=S(=O)(O)CCNC(=S)[S-].[K+]
InChIInChI=1S/C3H7NO3S3.K/c5-10(6,7)2-1-4-3(8)9;/h1-2H2,(H2,4,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyFDSXXDWUOOVRDD-UHFFFAOYSA-M
MW239.38 g/mol
LogP-3.70
Rot. Bonds3

About potassium N-(2-sulfoethyl)carbamodithioate

potassium N-(2-sulfoethyl)carbamodithioate (PubChem CID 158001071) has the molecular formula C3H6KNO3S3 and a molecular weight of 239.38 g/mol. Its IUPAC name is potassium N-(2-sulfoethyl)carbamodithioate.

Molecular Properties

Compound Namepotassium N-(2-sulfoethyl)carbamodithioate
PubChem CID158001071
Molecular FormulaC3H6KNO3S3
Molecular Weight239.38 g/mol
Exact Mass238.91
IUPAC Namepotassium N-(2-sulfoethyl)carbamodithioate
SMILESO=S(=O)(O)CCNC(=S)[S-].[K+]
InChIInChI=1S/C3H7NO3S3.K/c5-10(6,7)2-1-4-3(8)9;/h1-2H2,(H2,4,8,9)(H,5,6,7);/q;+1/p-1
InChIKeyFDSXXDWUOOVRDD-UHFFFAOYSA-M
XLogP-3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 5-3.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-sulfanylidene-2-(2-sulfoethylamino)ethanethioyl]amino]ethanesulfonic acid
CID 3003899
2-(dithiocarboxyamino)ethanesulfonic acid
CID 3037748
2-(carbamothioylamino)ethanesulfonic acid
CID 18341768
2-(carboxyamino)ethanesulfonic acid
CID 22476560
tetrasodium bis(N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate)
CID 23447061
bis(copper(1+));N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 87101556
zinc N-[6-(sulfidocarbothioylamino)hexyl]carbamodithioate
CID 15651749
disodium;formaldehyde;N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CID 173431312
2-[(2-bromoacetyl)amino]ethanesulfonic acid
CID 19908000
2-(2-methylpropanoylamino)ethanesulfonic acid
CID 89280118
2-(chloroamino)ethanesulfonic acid
CID 143011551
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410

Frequently Asked Questions

What is the IUPAC name of potassium N-(2-sulfoethyl)carbamodithioate?
The IUPAC name of potassium N-(2-sulfoethyl)carbamodithioate (CID 158001071) is potassium N-(2-sulfoethyl)carbamodithioate.
What is the SMILES notation for potassium N-(2-sulfoethyl)carbamodithioate?
The canonical SMILES for potassium N-(2-sulfoethyl)carbamodithioate is O=S(=O)(O)CCNC(=S)[S-].[K+].
What is the InChIKey of potassium N-(2-sulfoethyl)carbamodithioate?
The InChIKey is FDSXXDWUOOVRDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7NO3S3.K/c5-10(6,7)2-1-4-3(8)9;/h1-2H2,(H2,4,8,9)(H,5,6,7);/q;+1/p-1.
What are the key properties of potassium N-(2-sulfoethyl)carbamodithioate?
potassium N-(2-sulfoethyl)carbamodithioate has a molecular weight of 239.38 g/mol, XLogP of -3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(2-sulfoethyl)carbamodithioate is sourced from PubChem (CID 158001071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).