sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate

C43H63N2NaO10S5 — CID 159471288

IUPACsodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=S)SCCOc1ccc(C(=O)C(C)(C)O)cc1.CCN(CC)C(=S)[S-].CCO.Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.[Na+]
InChIInChI=1S/C19H22O6S.C17H25NO3S2.C5H11NS2.C2H6O.Na/c1-14-4-10-17(11-5-14)26(22,23)25-13-12-24-16-8-6-15(7-9-16)18(20)19(2,3)21;1-5-18(6-2)16(22)23-12-11-21-14-9-7-13(8-10-14)15(19)17(3,4)20;1-3-6(4-2)5(7)8;1-2-3;/h4-11,21H,12-13H2,1-3H3;7-10,20H,5-6,11-12H2,1-4H3;3-4H2,1-2H3,(H,7,8);3H,2H2,1H3;/q;;;;+1/p-1
InChIKeySQOMARKVSWLWSD-UHFFFAOYSA-M
MW951.31 g/mol
LogP4.27
Rot. Bonds18

About sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate

sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 159471288) has the molecular formula C43H63N2NaO10S5 and a molecular weight of 951.31 g/mol. Its IUPAC name is sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID159471288
Molecular FormulaC43H63N2NaO10S5
Molecular Weight951.31 g/mol
Exact Mass950.30
IUPAC Namesodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCCN(CC)C(=S)SCCOc1ccc(C(=O)C(C)(C)O)cc1.CCN(CC)C(=S)[S-].CCO.Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.[Na+]
InChIInChI=1S/C19H22O6S.C17H25NO3S2.C5H11NS2.C2H6O.Na/c1-14-4-10-17(11-5-14)26(22,23)25-13-12-24-16-8-6-15(7-9-16)18(20)19(2,3)21;1-5-18(6-2)16(22)23-12-11-21-14-9-7-13(8-10-14)15(19)17(3,4)20;1-3-6(4-2)5(7)8;1-2-3;/h4-11,21H,12-13H2,1-3H3;7-10,20H,5-6,11-12H2,1-4H3;3-4H2,1-2H3,(H,7,8);3H,2H2,1H3;/q;;;;+1/p-1
InChIKeySQOMARKVSWLWSD-UHFFFAOYSA-M
XLogP4.27
TPSA163.14 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.31
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 177392529
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371

Frequently Asked Questions

What is the IUPAC name of sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate (CID 159471288) is sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate is CCN(CC)C(=S)SCCOc1ccc(C(=O)C(C)(C)O)cc1.CCN(CC)C(=S)[S-].CCO.Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)C(C)(C)O)cc2)cc1.[Na+].
What is the InChIKey of sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is SQOMARKVSWLWSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22O6S.C17H25NO3S2.C5H11NS2.C2H6O.Na/c1-14-4-10-17(11-5-14)26(22,23)25-13-12-24-16-8-6-15(7-9-16)18(20)19(2,3)21;1-5-18(6-2)16(22)23-12-11-21-14-9-7-13(8-10-14)15(19)17(3,4)20;1-3-6(4-2)5(7)8;1-2-3;/h4-11,21H,12-13H2,1-3H3;7-10,20H,5-6,11-12H2,1-4H3;3-4H2,1-2H3,(H,7,8);3H,2H2,1H3;/q;;;;+1/p-1.
What are the key properties of sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 951.31 g/mol, XLogP of 4.27, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159471288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).