bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane

C74H102Cl3N5Na2O23S2 — CID 163593964

IUPACbis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane
SMILESC=O.CC1(C)CC/C=C\[C@H](OC(=O)S)CC1.C[C@H]1CC/C=C\[C@H](O)CC1.C[C@H]1CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.ClCCl.N#CCCl.O=C=O.O=C=O.S.[3H]C.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](O)CC1.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.[Na][Na]
InChIInChI=1S/C19H20N2O7.C16H19NO5.C12H17NO3.C11H18O2S.C9H16O.C2H2ClN.CH2Cl2.2CO2.CH2O.CH4.2Na.H2S/c1-19(17(22)26-13-20-2)11-4-3-5-15(10-12-19)27-18(23)28-16-8-6-14(7-9-16)21(24)25;1-12-4-2-3-5-14(9-6-12)21-16(18)22-15-10-7-13(8-11-15)17(19)20;1-12(11(15)16-9-13-2)7-4-3-5-10(14)6-8-12;1-11(2)7-4-3-5-9(6-8-11)13-10(12)14;1-8-4-2-3-5-9(10)7-6-8;3-1-2-4;3*2-1-3;1-2;;;;/h3,5-9,15H,4,10-13H2,1H3;3,5,7-8,10-12,14H,2,4,6,9H2,1H3;3,5,10,14H,4,6-9H2,1H3;3,5,9H,4,6-8H2,1-2H3,(H,12,14);3,5,8-10H,2,4,6-7H2,1H3;1H2;1H2;;;1H2;1H4;;;1H2/b5*5-3-;;;;;;;;;/t15-,19+;12-,14-;10-,12+;9-;8-,9-;;;;;;;;;/m00000........./s1/i;;;;;;;;;;1T;;;
InChIKeyGRVVAKJNSRPFOT-OQELYDDMSA-N
MW1648.12 g/mol
LogP16.68
Rot. Bonds11

About bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane

bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane (PubChem CID 163593964) has the molecular formula C74H102Cl3N5Na2O23S2 and a molecular weight of 1648.12 g/mol. Its IUPAC name is bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane.

Molecular Properties

Compound Namebis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane
PubChem CID163593964
Molecular FormulaC74H102Cl3N5Na2O23S2
Molecular Weight1648.12 g/mol
Exact Mass1645.54
IUPAC Namebis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane
SMILESC=O.CC1(C)CC/C=C\[C@H](OC(=O)S)CC1.C[C@H]1CC/C=C\[C@H](O)CC1.C[C@H]1CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.ClCCl.N#CCCl.O=C=O.O=C=O.S.[3H]C.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](O)CC1.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.[Na][Na]
InChIInChI=1S/C19H20N2O7.C16H19NO5.C12H17NO3.C11H18O2S.C9H16O.C2H2ClN.CH2Cl2.2CO2.CH2O.CH4.2Na.H2S/c1-19(17(22)26-13-20-2)11-4-3-5-15(10-12-19)27-18(23)28-16-8-6-14(7-9-16)21(24)25;1-12-4-2-3-5-14(9-6-12)21-16(18)22-15-10-7-13(8-11-15)17(19)20;1-12(11(15)16-9-13-2)7-4-3-5-10(14)6-8-12;1-11(2)7-4-3-5-9(6-8-11)13-10(12)14;1-8-4-2-3-5-9(10)7-6-8;3-1-2-4;3*2-1-3;1-2;;;;/h3,5-9,15H,4,10-13H2,1H3;3,5,7-8,10-12,14H,2,4,6,9H2,1H3;3,5,10,14H,4,6-9H2,1H3;3,5,9H,4,6-8H2,1-2H3,(H,12,14);3,5,8-10H,2,4,6-7H2,1H3;1H2;1H2;;;1H2;1H4;;;1H2/b5*5-3-;;;;;;;;;/t15-,19+;12-,14-;10-,12+;9-;8-,9-;;;;;;;;;/m00000........./s1/i;;;;;;;;;;1T;;;
InChIKeyGRVVAKJNSRPFOT-OQELYDDMSA-N
XLogP16.68
TPSA394.56 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001648.12
LogP ≤ 516.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane?
The IUPAC name of bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane (CID 163593964) is bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane.
What is the SMILES notation for bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane?
The canonical SMILES for bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane is C=O.CC1(C)CC/C=C\[C@H](OC(=O)S)CC1.C[C@H]1CC/C=C\[C@H](O)CC1.C[C@H]1CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.ClCCl.N#CCCl.O=C=O.O=C=O.S.[3H]C.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](O)CC1.[C-]#[N+]COC(=O)[C@]1(C)CC/C=C\[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)CC1.[Na][Na].
What is the InChIKey of bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane?
The InChIKey is GRVVAKJNSRPFOT-OQELYDDMSA-N. The full InChI is InChI=1S/C19H20N2O7.C16H19NO5.C12H17NO3.C11H18O2S.C9H16O.C2H2ClN.CH2Cl2.2CO2.CH2O.CH4.2Na.H2S/c1-19(17(22)26-13-20-2)11-4-3-5-15(10-12-19)27-18(23)28-16-8-6-14(7-9-16)21(24)25;1-12-4-2-3-5-14(9-6-12)21-16(18)22-15-10-7-13(8-11-15)17(19)20;1-12(11(15)16-9-13-2)7-4-3-5-10(14)6-8-12;1-11(2)7-4-3-5-9(6-8-11)13-10(12)14;1-8-4-2-3-5-9(10)7-6-8;3-1-2-4;3*2-1-3;1-2;;;;/h3,5-9,15H,4,10-13H2,1H3;3,5,7-8,10-12,14H,2,4,6,9H2,1H3;3,5,10,14H,4,6-9H2,1H3;3,5,9H,4,6-8H2,1-2H3,(H,12,14);3,5,8-10H,2,4,6-7H2,1H3;1H2;1H2;;;1H2;1H4;;;1H2/b5*5-3-;;;;;;;;;/t15-,19+;12-,14-;10-,12+;9-;8-,9-;;;;;;;;;/m00000........./s1/i;;;;;;;;;;1T;;;.
What are the key properties of bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane?
bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane has a molecular weight of 1648.12 g/mol, XLogP of 16.68, 11 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);2-chloroacetonitrile;dichloromethane;[(1R,2E)-6,6-dimethylcyclooct-2-en-1-yl]oxymethanethioic S-acid;formaldehyde;isocyanomethyl (1R,4E,6R)-6-hydroxy-1-methylcyclooct-4-ene-1-carboxylate;isocyanomethyl (1R,4E,6R)-1-methyl-6-(4-nitrophenoxy)carbonyloxycyclooct-4-ene-1-carboxylate;(1R,2E,6S)-6-methylcyclooct-2-en-1-ol;[(1R,2E,6S)-6-methylcyclooct-2-en-1-yl] (4-nitrophenyl) carbonate;sodiosodium;sulfane;tritiomethane is sourced from PubChem (CID 163593964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).