4-(thiophen-2-ylmethyl)-1$l^{6},4-thiomorpholine-1,1-dione

• ChemBase ID: 81392
• Molecular Formular: C9H13NO2S2
• Molecular Mass: 231.33502
• Monoisotopic Mass: 231.03877066
• SMILES: S1(=O)(=O)CCN(CC1)Cc1cccs1
• Canonical SMILES: O=S1(=O)CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C9H13NO2S2/c11-14(12)6-3-10(4-7-14)8-9-2-1-5-13-9/h1-2,5H,3-4,6-8H2
• InChIKey: ZPGDTPOQUVGNBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethyl)-1$l^{6},4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(thiophen-2-ylmethyl)-1$l^{6},4-thiomorpholine-1,1-dione
• Synonyms: 4-(2-thienylmethyl)-1lambda~6~,4-thiazinane-1,1-dione

Database IDs

• CAS Number: 175136-91-1
• MDL Number: MFCD00085166
• PubChem SID: 162068511
• PubChem CID: 2777268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48528212
• LogD (pH = 7.4): 0.48784795
• Log P: 0.48788077
• Molar Refractivity: 57.0924 cm^3
• Polarizability: 23.194845 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true