2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol

C30H46O5S6 — CID 164732329

IUPAC2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
SMILESSCCSCCOCCSCCCOc1ccc(Oc2ccc(OCCCSCCOCCSCCS)cc2)cc1
InChIInChI=1S/C30H46O5S6/c36-17-25-40-23-15-31-13-21-38-19-1-11-33-27-3-7-29(8-4-27)35-30-9-5-28(6-10-30)34-12-2-20-39-22-14-32-16-24-41-26-18-37/h3-10,36-37H,1-2,11-26H2
InChIKeyVAZDMNKMCFELNN-UHFFFAOYSA-N
MW679.10 g/mol
LogP7.84
Rot. Bonds28

About 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol

2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol (PubChem CID 164732329) has the molecular formula C30H46O5S6 and a molecular weight of 679.10 g/mol. Its IUPAC name is 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
PubChem CID164732329
Molecular FormulaC30H46O5S6
Molecular Weight679.10 g/mol
Exact Mass678.17
IUPAC Name2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
SMILESSCCSCCOCCSCCCOc1ccc(Oc2ccc(OCCCSCCOCCSCCS)cc2)cc1
InChIInChI=1S/C30H46O5S6/c36-17-25-40-23-15-31-13-21-38-19-1-11-33-27-3-7-29(8-4-27)35-30-9-5-28(6-10-30)34-12-2-20-39-22-14-32-16-24-41-26-18-37/h3-10,36-37H,1-2,11-26H2
InChIKeyVAZDMNKMCFELNN-UHFFFAOYSA-N
XLogP7.84
TPSA46.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.10
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988794
2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988756
1-[4-[11-[2-[2-[11-[4-(2,5-dioxopyrrol-1-yl)phenoxy]undecylsulfanyl]ethoxy]ethylsulfanyl]undecoxy]phenyl]pyrrole-2,5-dione
CID 102065321
2-(2-ethoxyethylsulfanyl)ethoxybenzene
CID 112777213
1,3-bis[3-[2-[2-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]ethoxy]ethylsulfanyl]propyl]imidazolidin-2-one
CID 154988674
1-bromo-4-(2-pentylsulfanylethoxy)benzene
CID 107754232
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
1-phenoxy-4-(3-propoxypropoxy)benzene
CID 14353104

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol (CID 164732329) is 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol is SCCSCCOCCSCCCOc1ccc(Oc2ccc(OCCCSCCOCCSCCS)cc2)cc1.
What is the InChIKey of 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol?
The InChIKey is VAZDMNKMCFELNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5S6/c36-17-25-40-23-15-31-13-21-38-19-1-11-33-27-3-7-29(8-4-27)35-30-9-5-28(6-10-30)34-12-2-20-39-22-14-32-16-24-41-26-18-37/h3-10,36-37H,1-2,11-26H2.
What are the key properties of 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol?
2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol has a molecular weight of 679.10 g/mol, XLogP of 7.84, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 164732329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).