{[2-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}methylidene

• ChemBase ID: 129906
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[CH]
• Canonical SMILES: C/C=C(/C(=O)SCCNC(=O)CCNC(=O)[CH])\C
• InChI: InChI=1S/C12H18N2O3S/c1-4-9(2)12(17)18-8-7-14-11(16)5-6-13-10(3)15/h3-4H,5-8H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: NYMZHMRDULQBDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}methylidene
• IUPAC Traditional name: {[2-({2-[(2-methylbut-2-enoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}methylidene
• Synonyms: Tiglyl-CoA

Database IDs

• CAS Number: 6247-62-7
• PubChem SID: 162224192
• PubChem CID: 6443760; 71308286
• MeSH Name: tiglyl-coenzyme+A
• Wikipedia Title: Tiglyl-CoA

CALCULATED PROPERTIES

• Acid pKa: 14.516176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28239286
• LogD (pH = 7.4): 0.28239575
• Log P: 0.2823958
• Molar Refractivity: 72.3634 cm^3
• Polarizability: 27.671055 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true