(1S,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

• ChemBase ID: 52090
• Molecular Formular: C21H29NS
• Molecular Mass: 327.52666
• Monoisotopic Mass: 327.20207093
• SMILES: C([C@]1(C)[C@H]2[C@@](c3ccc(C(C)C)cc3CC2)(CCC1)C)N=C=S
• Canonical SMILES: S=C=NC[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C
• InChI: InChI=1S/C21H29NS/c1-15(2)16-6-8-18-17(12-16)7-9-19-20(3,13-22-14-23)10-5-11-21(18,19)4/h6,8,12,15,19H,5,7,9-11,13H2,1-4H3/t19-,20+,21+/m0/s1
• InChIKey: AKTYQDWLPBOJTD-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aS,10aR)-1-(isothiocyanatomethyl)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• IUPAC Traditional name: (1S,4aS,10aR)-7-isopropyl-1-(isothiocyanatomethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
• Synonyms: Dehydroabietyl isothiocyanate

Database IDs

• CAS Number: 115269-93-7
• MDL Number: MFCD09025684
• PubChem SID: 162056853
• PubChem CID: 56832298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.864528
• LogD (pH = 7.4): 6.864528
• Log P: 6.864528
• Molar Refractivity: 102.5693 cm^3
• Polarizability: 40.209534 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: tech