3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate

C170H283N3O26S11-4 — CID 159418276

IUPAC3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2cccs2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(OC2CCOC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(NCCCS)c1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-c2ncco2)cc1C.CCCCCCCc1ccc(C2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CCCCO2)cc1.CCCCCCCc1cccc(-c2ccco2)c1.O.O.O.O
InChIInChI=1S/C21H34O4S.C21H30O2S2.2C20H35NO2S2.C19H30O2.C19H30.C17H23NO.C17H22O.4C4H10O2S.4H2O/c1-21(2,3)26(22,23)16-8-6-4-5-7-9-18-10-12-19(13-11-18)25-20-14-15-24-17-20;1-21(2,3)25(22,23)17-8-6-4-5-7-10-18-12-14-19(15-13-18)20-11-9-16-24-20;1-20(2,3)25(22,23)16-8-6-4-5-7-11-18-12-9-13-19(17-18)21-14-10-15-24;1-20(2,3)25(22,23)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-24;1-2-3-4-5-6-9-17-11-13-18(14-12-17)21-16-19-10-7-8-15-20-19;1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-3-4-5-6-7-8-15-9-10-16(13-14(15)2)17-18-11-12-19-17;1-2-3-4-5-6-9-15-10-7-11-16(14-15)17-12-8-13-18-17;4*1-4(2,3)7(5)6;;;;/h10-13,20H,4-9,14-17H2,1-3H3;9,11-16H,4-8,10,17H2,1-3H3;9,12-13,17,21,24H,4-8,10-11,14-16H2,1-3H3;11-14,21,24H,4-10,15-17H2,1-3H3;11-14,19H,2-10,15-16H2,1H3;13-16,18H,2-12H2,1H3;9-13H,3-8H2,1-2H3;7-8,10-14H,2-6,9H2,1H3;4*1-3H3,(H,5,6);4*1H2/p-4
InChIKeyFKQAFPPCPIEECQ-UHFFFAOYSA-J
MW3137.87 g/mol
LogP42.31
Rot. Bonds73

About 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate

3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate (PubChem CID 159418276) has the molecular formula C170H283N3O26S11-4 and a molecular weight of 3137.87 g/mol. Its IUPAC name is 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate.

Molecular Properties

Compound Name3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate
PubChem CID159418276
Molecular FormulaC170H283N3O26S11-4
Molecular Weight3137.87 g/mol
Exact Mass3134.79
IUPAC Name3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate
SMILESCC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2cccs2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(OC2CCOC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(NCCCS)c1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-c2ncco2)cc1C.CCCCCCCc1ccc(C2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CCCCO2)cc1.CCCCCCCc1cccc(-c2ccco2)c1.O.O.O.O
InChIInChI=1S/C21H34O4S.C21H30O2S2.2C20H35NO2S2.C19H30O2.C19H30.C17H23NO.C17H22O.4C4H10O2S.4H2O/c1-21(2,3)26(22,23)16-8-6-4-5-7-9-18-10-12-19(13-11-18)25-20-14-15-24-17-20;1-21(2,3)25(22,23)17-8-6-4-5-7-10-18-12-14-19(15-13-18)20-11-9-16-24-20;1-20(2,3)25(22,23)16-8-6-4-5-7-11-18-12-9-13-19(17-18)21-14-10-15-24;1-20(2,3)25(22,23)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-24;1-2-3-4-5-6-9-17-11-13-18(14-12-17)21-16-19-10-7-8-15-20-19;1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-3-4-5-6-7-8-15-9-10-16(13-14(15)2)17-18-11-12-19-17;1-2-3-4-5-6-9-15-10-7-11-16(14-15)17-12-8-13-18-17;4*1-4(2,3)7(5)6;;;;/h10-13,20H,4-9,14-17H2,1-3H3;9,11-16H,4-8,10,17H2,1-3H3;9,12-13,17,21,24H,4-8,10-11,14-16H2,1-3H3;11-14,21,24H,4-10,15-17H2,1-3H3;11-14,19H,2-10,15-16H2,1H3;13-16,18H,2-12H2,1H3;9-13H,3-8H2,1-2H3;7-8,10-14H,2-6,9H2,1H3;4*1-3H3,(H,5,6);4*1H2/p-4
InChIKeyFKQAFPPCPIEECQ-UHFFFAOYSA-J
XLogP42.31
TPSA523.23 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds73
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003137.87
LogP ≤ 542.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate?
The IUPAC name of 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate (CID 159418276) is 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate.
What is the SMILES notation for 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate?
The canonical SMILES for 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate is CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(-c2cccs2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(NCCCS)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1ccc(OC2CCOC2)cc1.CC(C)(C)S(=O)(=O)CCCCCCCc1cccc(NCCCS)c1.CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CC(C)(C)S(=O)[O-].CCCCCCCc1ccc(-c2ncco2)cc1C.CCCCCCCc1ccc(C2CCCCC2)cc1.CCCCCCCc1ccc(OCC2CCCCO2)cc1.CCCCCCCc1cccc(-c2ccco2)c1.O.O.O.O.
What is the InChIKey of 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate?
The InChIKey is FKQAFPPCPIEECQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H34O4S.C21H30O2S2.2C20H35NO2S2.C19H30O2.C19H30.C17H23NO.C17H22O.4C4H10O2S.4H2O/c1-21(2,3)26(22,23)16-8-6-4-5-7-9-18-10-12-19(13-11-18)25-20-14-15-24-17-20;1-21(2,3)25(22,23)17-8-6-4-5-7-10-18-12-14-19(15-13-18)20-11-9-16-24-20;1-20(2,3)25(22,23)16-8-6-4-5-7-11-18-12-9-13-19(17-18)21-14-10-15-24;1-20(2,3)25(22,23)17-8-6-4-5-7-10-18-11-13-19(14-12-18)21-15-9-16-24;1-2-3-4-5-6-9-17-11-13-18(14-12-17)21-16-19-10-7-8-15-20-19;1-2-3-4-5-7-10-17-13-15-19(16-14-17)18-11-8-6-9-12-18;1-3-4-5-6-7-8-15-9-10-16(13-14(15)2)17-18-11-12-19-17;1-2-3-4-5-6-9-15-10-7-11-16(14-15)17-12-8-13-18-17;4*1-4(2,3)7(5)6;;;;/h10-13,20H,4-9,14-17H2,1-3H3;9,11-16H,4-8,10,17H2,1-3H3;9,12-13,17,21,24H,4-8,10-11,14-16H2,1-3H3;11-14,21,24H,4-10,15-17H2,1-3H3;11-14,19H,2-10,15-16H2,1H3;13-16,18H,2-12H2,1H3;9-13H,3-8H2,1-2H3;7-8,10-14H,2-6,9H2,1H3;4*1-3H3,(H,5,6);4*1H2/p-4.
What are the key properties of 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate?
3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate has a molecular weight of 3137.87 g/mol, XLogP of 42.31, 73 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-thiol;3-[4-(7-tert-butylsulfonylheptyl)phenoxy]oxolane;2-[4-(7-tert-butylsulfonylheptyl)phenyl]thiophene;1-cyclohexyl-4-heptylbenzene;2-(4-heptyl-3-methylphenyl)-1,3-oxazole;2-[(4-heptylphenoxy)methyl]oxane;2-(3-heptylphenyl)furan;tetrakis(2-methylpropane-2-sulfinate);tetrahydrate is sourced from PubChem (CID 159418276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).