5703389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 16 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 2 2 3 3 6 7 7 8 8 9 10 10 10 11 11 12 12 13 4 5 7 10 9 13 14 8 14 9 15 11 16 17 18 12 19 13 20 1 2 2 1 1 1 1 3 2 1 1 1 2 1 1 1 1 1 2 1 7 2 14 8 9 15 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2 6.0554 3.7601 7.0335 5.0772 8.1654 6.2633 5.5202 4.5691 5.8475 4.2601 3.2601 2.9511 7.2144 5.649 6.4539 5.7186 5.241 4.6245 2.8956 -1.0095 0.6378 -1.2883 0.8457 0.4299 -0.9584 -0.3404 -1.0095 -0.7005 1.6159 0.2506 0.2506 -0.7005 -0.6494 -1.6159 1.7448 2.2224 1.487 0.7522 0.7522 8 8 8 8 8 3 3 9 11 12 9 13 11 12 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 387 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180723000640000000000000000000000000120000000000000000000000000018000001C06000000000802815020B2018000000A940420420070630080200D10488818000288082022A113108000002080002888060000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(5-chloro-2-thienyl)-2-methylsulfonyl-prop-2-enenitrile IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(5-chloro-2-thiophenyl)-2-methylsulfonyl-2-propenenitrile IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop-2-enenitrile IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(5-chlorothiophen-2-yl)-2-methylsulfonylprop-2-enenitrile IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(5-chloranylthiophen-2-yl)-2-methylsulfonyl-prop-2-enenitrile IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(5-chloro-2-thienyl)-2-mesyl-acrylonitrile InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H6ClNO2S2/c1-14(11,12)7(5-10)4-6-2-3-8(9)13-6/h2-4H,1H3/b7-4- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MEGITKOWIKOEQL-DAXSKMNVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.9528485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H6ClNO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 247.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)(=O)C(=CC1=CC=C(S1)Cl)C#N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)(=O)/C(=C\C1=CC=C(S1)Cl)/C#N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.9528485 14 0 0 0 1 1 0 0 1 -1