2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol

C39H48O2S6 — CID 154988794

IUPAC2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCSCCSCCS)cc2)cc1
InChIInChI=1S/C39H48O2S6/c42-23-27-46-31-29-44-25-7-21-40-37-17-13-35(14-18-37)39(33-9-3-1-4-10-33,34-11-5-2-6-12-34)36-15-19-38(20-16-36)41-22-8-26-45-30-32-47-28-24-43/h1-6,9-20,42-43H,7-8,21-32H2
InChIKeyMVIKLZWMLVOZHB-UHFFFAOYSA-N
MW741.21 g/mol
LogP10.40
Rot. Bonds24

About 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol

2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 154988794) has the molecular formula C39H48O2S6 and a molecular weight of 741.21 g/mol. Its IUPAC name is 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID154988794
Molecular FormulaC39H48O2S6
Molecular Weight741.21 g/mol
Exact Mass740.20
IUPAC Name2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESSCCSCCSCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCSCCSCCS)cc2)cc1
InChIInChI=1S/C39H48O2S6/c42-23-27-46-31-29-44-25-7-21-40-37-17-13-35(14-18-37)39(33-9-3-1-4-10-33,34-11-5-2-6-12-34)36-15-19-38(20-16-36)41-22-8-26-45-30-32-47-28-24-43/h1-6,9-20,42-43H,7-8,21-32H2
InChIKeyMVIKLZWMLVOZHB-UHFFFAOYSA-N
XLogP10.40
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.21
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[4-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]sulfanylphenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988686
2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
CID 164732329
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988756
2-[2-[2-[2-[4-[2-[2-[2-[2-(4-tritylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 10819033
3-phenoxypropane-1-thiol
CID 18792707
4-[(4-hexoxyphenyl)-(4-hydroxyphenyl)-phenylmethyl]phenol
CID 139680457
2-[3-[4-[[4-[3-(oxiran-2-ylmethoxy)propoxy]phenyl]-diphenylmethyl]phenoxy]propoxymethyl]oxirane
CID 135321964
2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988642
1-[6-(4-tritylphenoxy)hexyl]-1-azoniabicyclo[2.2.2]octane
CID 102189335
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (CID 154988794) is 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is SCCSCCSCCCOc1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCSCCSCCS)cc2)cc1.
What is the InChIKey of 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is MVIKLZWMLVOZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O2S6/c42-23-27-46-31-29-44-25-7-21-40-37-17-13-35(14-18-37)39(33-9-3-1-4-10-33,34-11-5-2-6-12-34)36-15-19-38(20-16-36)41-22-8-26-45-30-32-47-28-24-43/h1-6,9-20,42-43H,7-8,21-32H2.
What are the key properties of 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 741.21 g/mol, XLogP of 10.40, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 154988794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).