S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate

C165H234O6S12 — CID 173395530

IUPACS-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
SMILESCCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCC)cc2)cc1.CCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCCC)cc2)cc1.CCCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C30H44OS2.C29H42OS2.C28H40OS2.C27H38OS2.C26H36OS2.C25H34OS2/c1-3-5-7-9-10-11-13-15-25-32-28-21-17-26(18-22-28)27-19-23-29(24-20-27)33-30(31)16-14-12-8-6-4-2;1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2;1-3-5-7-9-11-13-23-30-26-19-15-24(16-20-26)25-17-21-27(22-18-25)31-28(29)14-12-10-8-6-4-2;1-3-5-7-9-11-13-27(28)30-26-20-16-24(17-21-26)23-14-18-25(19-15-23)29-22-12-10-8-6-4-2;1-3-5-7-9-10-12-26(27)29-25-19-15-23(16-20-25)22-13-17-24(18-14-22)28-21-11-8-6-4-2;1-3-5-7-8-9-11-25(26)28-24-18-14-22(15-19-24)21-12-16-23(17-13-21)27-20-10-6-4-2/h17-24H,3-16,25H2,1-2H3;16-23H,3-15,24H2,1-2H3;15-22H,3-14,23H2,1-2H3;14-21H,3-13,22H2,1-2H3;13-20H,3-12,21H2,1-2H3;12-19H,3-11,20H2,1-2H3
InChIKeyITXCICHTBBDDHZ-UHFFFAOYSA-N
MW2698.48 g/mol
LogP57.54
Rot. Bonds93

About S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate

S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate (PubChem CID 173395530) has the molecular formula C165H234O6S12 and a molecular weight of 2698.48 g/mol. Its IUPAC name is S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate.

Molecular Properties

Compound NameS-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
PubChem CID173395530
Molecular FormulaC165H234O6S12
Molecular Weight2698.48 g/mol
Exact Mass2695.47
IUPAC NameS-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
SMILESCCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCC)cc2)cc1.CCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCCC)cc2)cc1.CCCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1
InChIInChI=1S/C30H44OS2.C29H42OS2.C28H40OS2.C27H38OS2.C26H36OS2.C25H34OS2/c1-3-5-7-9-10-11-13-15-25-32-28-21-17-26(18-22-28)27-19-23-29(24-20-27)33-30(31)16-14-12-8-6-4-2;1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2;1-3-5-7-9-11-13-23-30-26-19-15-24(16-20-26)25-17-21-27(22-18-25)31-28(29)14-12-10-8-6-4-2;1-3-5-7-9-11-13-27(28)30-26-20-16-24(17-21-26)23-14-18-25(19-15-23)29-22-12-10-8-6-4-2;1-3-5-7-9-10-12-26(27)29-25-19-15-23(16-20-25)22-13-17-24(18-14-22)28-21-11-8-6-4-2;1-3-5-7-8-9-11-25(26)28-24-18-14-22(15-19-24)21-12-16-23(17-13-21)27-20-10-6-4-2/h17-24H,3-16,25H2,1-2H3;16-23H,3-15,24H2,1-2H3;15-22H,3-14,23H2,1-2H3;14-21H,3-13,22H2,1-2H3;13-20H,3-12,21H2,1-2H3;12-19H,3-11,20H2,1-2H3
InChIKeyITXCICHTBBDDHZ-UHFFFAOYSA-N
XLogP57.54
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds93
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002698.48
LogP ≤ 557.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate with MolForge

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Related Compounds

1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
S-[4-(4-nonoxyphenyl)phenyl] octanethioate
CID 88624934
1-[4-(4-octylsulfanylphenyl)phenyl]ethanone
CID 70461281
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
S-(4-chlorophenyl) decanethioate
CID 71395565
4-(4-pentylsulfanylphenyl)phenol
CID 70386917
[4-(4-octylsulfanylphenyl)phenyl] carbonochloridate
CID 88626072
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
[4-(4-decylsulfanylphenyl)phenyl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387911
1-decylsulfanyl-4-(4-pentylphenyl)benzene
CID 70386914
4-(4-pentylsulfanylphenyl)benzenethiol
CID 70387288

Frequently Asked Questions

What is the IUPAC name of S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate?
The IUPAC name of S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate (CID 173395530) is S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate.
What is the SMILES notation for S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate?
The canonical SMILES for S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate is CCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCC)cc2)cc1.CCCCCCCC(=O)Sc1ccc(-c2ccc(SCCCCCC)cc2)cc1.CCCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.CCCCCCCSc1ccc(-c2ccc(SC(=O)CCCCCCC)cc2)cc1.
What is the InChIKey of S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate?
The InChIKey is ITXCICHTBBDDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44OS2.C29H42OS2.C28H40OS2.C27H38OS2.C26H36OS2.C25H34OS2/c1-3-5-7-9-10-11-13-15-25-32-28-21-17-26(18-22-28)27-19-23-29(24-20-27)33-30(31)16-14-12-8-6-4-2;1-3-5-7-9-10-12-14-24-31-27-20-16-25(17-21-27)26-18-22-28(23-19-26)32-29(30)15-13-11-8-6-4-2;1-3-5-7-9-11-13-23-30-26-19-15-24(16-20-26)25-17-21-27(22-18-25)31-28(29)14-12-10-8-6-4-2;1-3-5-7-9-11-13-27(28)30-26-20-16-24(17-21-26)23-14-18-25(19-15-23)29-22-12-10-8-6-4-2;1-3-5-7-9-10-12-26(27)29-25-19-15-23(16-20-25)22-13-17-24(18-14-22)28-21-11-8-6-4-2;1-3-5-7-8-9-11-25(26)28-24-18-14-22(15-19-24)21-12-16-23(17-13-21)27-20-10-6-4-2/h17-24H,3-16,25H2,1-2H3;16-23H,3-15,24H2,1-2H3;15-22H,3-14,23H2,1-2H3;14-21H,3-13,22H2,1-2H3;13-20H,3-12,21H2,1-2H3;12-19H,3-11,20H2,1-2H3.
What are the key properties of S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate?
S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate has a molecular weight of 2698.48 g/mol, XLogP of 57.54, 93 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate is sourced from PubChem (CID 173395530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).