sodium N-propyl-N-sulfocarbamodithioate

C4H8NNaO3S3 — CID 23663880

IUPACsodium N-propyl-N-sulfocarbamodithioate
SMILESCCCN(C(=S)[S-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H9NO3S3.Na/c1-2-3-5(4(9)10)11(6,7)8;/h2-3H2,1H3,(H,9,10)(H,6,7,8);/q;+1/p-1
InChIKeyFOIXKNPOTDSMCA-UHFFFAOYSA-M
MW237.30 g/mol
LogP-2.66
Rot. Bonds3

About sodium N-propyl-N-sulfocarbamodithioate

sodium N-propyl-N-sulfocarbamodithioate (PubChem CID 23663880) has the molecular formula C4H8NNaO3S3 and a molecular weight of 237.30 g/mol. Its IUPAC name is sodium N-propyl-N-sulfocarbamodithioate.

Molecular Properties

Compound Namesodium N-propyl-N-sulfocarbamodithioate
PubChem CID23663880
Molecular FormulaC4H8NNaO3S3
Molecular Weight237.30 g/mol
Exact Mass236.96
IUPAC Namesodium N-propyl-N-sulfocarbamodithioate
SMILESCCCN(C(=S)[S-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H9NO3S3.Na/c1-2-3-5(4(9)10)11(6,7)8;/h2-3H2,1H3,(H,9,10)(H,6,7,8);/q;+1/p-1
InChIKeyFOIXKNPOTDSMCA-UHFFFAOYSA-M
XLogP-2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-2.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of sodium N-propyl-N-sulfocarbamodithioate?
The IUPAC name of sodium N-propyl-N-sulfocarbamodithioate (CID 23663880) is sodium N-propyl-N-sulfocarbamodithioate.
What is the SMILES notation for sodium N-propyl-N-sulfocarbamodithioate?
The canonical SMILES for sodium N-propyl-N-sulfocarbamodithioate is CCCN(C(=S)[S-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium N-propyl-N-sulfocarbamodithioate?
The InChIKey is FOIXKNPOTDSMCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO3S3.Na/c1-2-3-5(4(9)10)11(6,7)8;/h2-3H2,1H3,(H,9,10)(H,6,7,8);/q;+1/p-1.
What are the key properties of sodium N-propyl-N-sulfocarbamodithioate?
sodium N-propyl-N-sulfocarbamodithioate has a molecular weight of 237.30 g/mol, XLogP of -2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-propyl-N-sulfocarbamodithioate is sourced from PubChem (CID 23663880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).