5-[(3aR,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide

• ChemBase ID: 92743
• Molecular Formular: C13H23N3O4S3
• Molecular Mass: 381.53442
• Monoisotopic Mass: 381.08506923
• SMILES: N1[C@H]2[C@@H](SC[C@H]2NC1=O)CCCCC(=O)NCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCSS(=O)(=O)C)CCCC[C@@H]1SC[C@@H]2[C@H]1NC(=O)N2
• InChI: InChI=1S/C13H23N3O4S3/c1-23(19,20)22-7-6-14-11(17)5-3-2-4-10-12-9(8-21-10)15-13(18)16-12/h9-10,12H,2-8H2,1H3,(H,14,17)(H2,15,16,18)/t9-,10+,12-/m1/s1
• InChIKey: CQPWMXNDGWWWHG-JFGNBEQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,4S,6aS)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• IUPAC Traditional name: 5-[(3aR,4S,6aS)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[2-(methanesulfonylsulfanyl)ethyl]pentanamide
• Synonyms: MTSEA-BIOTIN; N-Biotinylaminoethyl methylthiosulphonate

Database IDs

• CAS Number: 162758-04-5
• MDL Number: MFCD01320376
• PubChem SID: 162079441
• PubChem CID: 71299595

CALCULATED PROPERTIES

• Acid pKa: 13.486689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7515388
• LogD (pH = 7.4): -0.7515384
• Log P: -0.7515381
• Molar Refractivity: 92.4239 cm^3
• Polarizability: 37.264103 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-103°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Light Sensitive/Store at -20°C/Store under Argon

DETAILS

Apollo Scientific Ltd - OR9475T

Reacts specifically & rapidly with thiols to form mixed disulfides. Used to probe the structure & function of receptor & ion channel proteins.