(1R,3S)-3-butyl-1$l^{4}-thiolan-1-one

• ChemBase ID: 2584
• Molecular Formular: C8H16OS
• Molecular Mass: 160.27704
• Monoisotopic Mass: 160.09218613
• SMILES: [S@]1(=O)C[C@H](CC1)CCCC
• Canonical SMILES: CCCC[C@H]1CC[S@@](=O)C1
• InChI: InChI=1S/C8H16OS/c1-2-3-4-8-5-6-10(9)7-8/h8H,2-7H2,1H3/t8-,10+/m0/s1
• InChIKey: QVVQIIIFHZDBDL-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-butyl-1$l^{4}-thiolan-1-one
• IUPAC Traditional name: (1R,3S)-3-butyl-1$l^{4}-thiolan-1-one
• Synonyms: 3-Butylthiolane 1-Oxide

Database IDs

• PubChem SID: 160966033; 46504507
• PubChem CID: 17754178

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0009891
• LogD (pH = 7.4): 1.0009891
• Log P: 1.0009891
• Molar Refractivity: 46.4854 cm^3
• Polarizability: 18.349476 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.04
• LOG S: -1.6
• Solubility (Water): 4.03e+00 g/l

DETAILS

DrugBank - DB02871

Drug information: experimental