53968399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 11 19 20 5 6 7 12 13 8 14 9 15 10 16 10 17 18 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 19 20 2.866 3.732 4.5981 2.866 2.866 3.732 2 3.732 2 2.866 3.732 2.654 2.2554 4.269 1.4631 4.269 1.4631 2.866 4.5981 5.135 2.19 0.69 2.19 -0.81 0.19 -1.31 -1.31 -2.31 -2.31 -2.81 1.69 0.7726 0.0823 -1 -1 -2.62 -2.62 -3.43 2.81 1.88 8 8 8 8 8 8 4 4 6 7 8 9 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0722000400000000000000000000000000000000000300000000000000000010000001E04100000000C00A0980230008040040084022042000002000020000108880000088908262280311888300024C00108A80780C0200E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-benzyl carbamothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamothioic acid O-(phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>O</I>-benzyl carbamothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-benzyl carbamothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O-(phenylmethyl) carbamothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 thiocarbamic acid O-benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H9NOS/c9-8(11)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,11) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JPWQSSQOIDBJBI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.04048508 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC(=S)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC(=S)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 167.04048508 11 0 0 0 0 0 0 0 1 -1