5-(9H-(C\{60}-I\{h})[5,6]fulleren-1-yl)pentane-1-thiol

Systemtic Name: 5-(9H-(C\{60}-I\{h})[5,6]fulleren-1-yl)pentane-1-thiol Openeye Name: 5-(2H-[60]fulleren-1-yl)pentane-1-thiol CAS Name: 5-(9H-(C\{60}-I\{h})[5,6]fulleren-1-yl)-1-pentanethiol IUPAC Name: 5-(9H-(C\{60}-I\{h})[5,6]fulleren-1-yl)pentane-1-thiol Traditional Name: 5-(2H-buckminsterfulleren-1-yl)pentane-1-thiol Formula: C65H12S MolecularWeight: 824.85578

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Descriptors Computed from Structure

Canonical SMILES:

C(CCC12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=C%15C%20=C%11C%13=C%19C%11=C%20C%13=C%15C%15=C%19C%20=C%13C(=C%18%11)C%11=C%20C(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89)CCS

Isomeric SMILES

C(CCC12C3C4=C5C6=C7C8=C9C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%13C%13=C%11C%11=C9C9=C%15C%20=C%11C%13=C%19C%11=C%20C%13=C%15C%15=C%19C%20=C%13C(=C%18%11)C%11=C%20C(=C1C(=C%17%11)C%16=C3C%14=C4C%12=C6%10)C1=C2C5=C7C(=C%191)C%15=C89)CCS

InChI

InChI=1S/C65H12S/c66-5-3-1-2-4-65-62-58-52-38-30-22-10-7-6-8-11(10)23-25-21-15(8)17-13-9(6)12-16-14(7)20-24(22)36(38)44-42-28(20)26(16)34-32-18(12)19(13)33-35-27(17)29(21)43-45-37(25)39(31(23)30)53(52)59(62)55(45)57-49(43)47(35)51-41(33)40(32)50-46(34)48(42)56(54(44)58)63(65)60(50)61(51)64(57)65/h62,66H,1-5H2