sodium [(1,1-dioxo-1λ6-thiolan-3-yl)carbamothioyl]sulfanide

• ChemBase ID: 121440
• Molecular Formular: C5H8NNaO2S3
• Molecular Mass: 233.30729
• Monoisotopic Mass: 232.96148578
• SMILES: S1(=O)(=O)CC(NC(=S)[S-])CC1.[Na+]
• Canonical SMILES: [S-]C(=S)NC1CCS(=O)(=O)C1.[Na+]
• InChI: InChI=1S/C5H9NO2S3.Na/c7-11(8)2-1-4(3-11)6-5(9)10;/h4H,1-3H2,(H2,6,9,10);/q;+1/p-1
• InChIKey: RQGLAAOEBJORJF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(1,1-dioxo-1λ^6-thiolan-3-yl)carbamothioyl]sulfanide
• IUPAC Traditional name: sodium [(1,1-dioxo-1λ^6-thiolan-3-yl)carbamothioyl]sulfanide
• Synonyms: sodium (1,1-dioxidotetrahydrothiophen-3-yl)carbamodithioate

Database IDs

• PubChem SID: 162215793
• PubChem CID: 23667425

CALCULATED PROPERTIES

• Acid pKa: 2.0293806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2908385
• LogD (pH = 7.4): -1.2927053
• Log P: -0.14974762
• Molar Refractivity: 51.915 cm^3
• Polarizability: 21.33476 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+