sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate

C6H10NNaO3S4 — CID 175044931

IUPACsodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(C1=NCCS1)C(S)S.[Na+]
InChIInChI=1S/C6H11NO3S4.Na/c8-14(9,10)3-4(6(11)12)5-7-1-2-13-5;/h4,6,11-12H,1-3H2,(H,8,9,10);/q;+1/p-1
InChIKeyGMAKNNWLGYMBLU-UHFFFAOYSA-M
MW295.41 g/mol
LogP-2.52
Rot. Bonds4

About sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate

sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate (PubChem CID 175044931) has the molecular formula C6H10NNaO3S4 and a molecular weight of 295.41 g/mol. Its IUPAC name is sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate
PubChem CID175044931
Molecular FormulaC6H10NNaO3S4
Molecular Weight295.41 g/mol
Exact Mass294.94
IUPAC Namesodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate
SMILESO=S(=O)([O-])CC(C1=NCCS1)C(S)S.[Na+]
InChIInChI=1S/C6H11NO3S4.Na/c8-14(9,10)3-4(6(11)12)5-7-1-2-13-5;/h4,6,11-12H,1-3H2,(H,8,9,10);/q;+1/p-1
InChIKeyGMAKNNWLGYMBLU-UHFFFAOYSA-M
XLogP-2.52
TPSA69.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 5-2.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate?
The IUPAC name of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate (CID 175044931) is sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate.
What is the SMILES notation for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate?
The canonical SMILES for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate is O=S(=O)([O-])CC(C1=NCCS1)C(S)S.[Na+].
What is the InChIKey of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate?
The InChIKey is GMAKNNWLGYMBLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3S4.Na/c8-14(9,10)3-4(6(11)12)5-7-1-2-13-5;/h4,6,11-12H,1-3H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate?
sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate has a molecular weight of 295.41 g/mol, XLogP of -2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)-3,3-bis(sulfanyl)propane-1-sulfonate is sourced from PubChem (CID 175044931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).