59898-71-4
2-MERCAPTO-3-PHENYL-3,5,6,7,8,9-HEXAHYDRO-10-THIA-1,3-DIAZA-BENZO[A]AZULEN-4-ONE
Name
2-MERCAPTO-3-PHENYL-3,5,6,7,8,9-HEXAHYDRO-10-THIA-1,3-DIAZA-BENZO[A]AZULEN-4-ONE
Formula
C17 H16 N2 O S2
MolWeight
328.458
1Identification
【Name】
2-MERCAPTO-3-PHENYL-3,5,6,7,8,9-HEXAHYDRO-10-THIA-1,3-DIAZA-BENZO[A]AZULEN-4-ONE
【CAS】
【MDL】
MFCD02053070
【English Synonyms】
【Formula】
C17 H16 N2 O S2
【MolWeight】
328.458
【Inchi】
InChI=1S/C17H16N2OS2/c20-16-14-12-9-5-2-6-10-13(12)22-15(14)18-17(21)19(16)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,18,21)
【InChIKey】
InChIKey=ZCPNPFBDYUPJBH-UHFFFAOYSA-N
【SMILES】
c1ccc(cc1)n2c(=O)c3c4c(sc3nc2S)CCCCC4
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:3
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-MERCAPTO-3-PHENYL-3,5,6,7,8,9-HEXAHYDRO-10-THIA-1,3-DIAZA-BENZO[A]AZULEN-4-ONE.cml
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