16590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 2 3 4 5 9 10 6 11 12 7 13 8 14 15 16 17 18 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.5981 5.4641 3.732 6.3301 2.866 7.1962 2 8.0622 4.1306 3.3335 5.9316 6.7287 2.866 7.1962 2 1.4631 8.0622 8.5991 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.7249 0.7249 -0.7249 -0.7249 -0.87 0.87 0.87 -0.06 -0.87 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C06000006000000000000000000000000000000000000000000000000000000000000018040000000008008440008000000000008000204200000000000000000800000000000000000001000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(allyldisulfanyl)prop-1-ene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(prop-2-enyldisulfanyl)-1-propene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(prop-2-enyldisulfanyl)prop-1-ene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(prop-2-enyldisulfanyl)prop-1-ene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(prop-2-enyldisulfanyl)prop-1-ene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(allyldisulfanyl)prop-1-ene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFRGXCVKLLPLIP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.02239267 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCSSCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCSSCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 146.02239267 8 0 0 0 0 0 0 0 1 1