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

C28H42O2S5 — CID 154988756

IUPAC2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESCCCSCCSCCCOc1cccc(Cc2ccc(OCCCSCCSCCS)cc2)c1
InChIInChI=1S/C28H42O2S5/c1-2-15-32-19-20-33-17-5-13-30-28-7-3-6-26(24-28)23-25-8-10-27(11-9-25)29-12-4-16-34-21-22-35-18-14-31/h3,6-11,24,31H,2,4-5,12-23H2,1H3
InChIKeyZODRKVPIGFSLLC-UHFFFAOYSA-N
MW570.98 g/mol
LogP8.09
Rot. Bonds22

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

2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 154988756) has the molecular formula C28H42O2S5 and a molecular weight of 570.98 g/mol. Its IUPAC name is 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID154988756
Molecular FormulaC28H42O2S5
Molecular Weight570.98 g/mol
Exact Mass570.18
IUPAC Name2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESCCCSCCSCCCOc1cccc(Cc2ccc(OCCCSCCSCCS)cc2)c1
InChIInChI=1S/C28H42O2S5/c1-2-15-32-19-20-33-17-5-13-30-28-7-3-6-26(24-28)23-25-8-10-27(11-9-25)29-12-4-16-34-21-22-35-18-14-31/h3,6-11,24,31H,2,4-5,12-23H2,1H3
InChIKeyZODRKVPIGFSLLC-UHFFFAOYSA-N
XLogP8.09
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.98
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-(3-propylsulfanylpropoxy)phenyl]methanamine
CID 43530070
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988794
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
2-[2-[2-[3-[4-[4-[3-[2-[2-(2-sulfanylethylsulfanyl)ethoxy]ethylsulfanyl]propoxy]phenoxy]phenoxy]propylsulfanyl]ethoxy]ethylsulfanyl]ethanethiol
CID 164732329
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
1-ethoxy-3-[(4-nonylphenyl)methyl]benzene
CID 160903044
[3-[(4-ethoxyphenyl)methyl]phenyl]methanamine
CID 116926187
1-benzyl-4-(3-propoxypropoxy)benzene
CID 14353109
1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
CID 145063136

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (CID 154988756) is 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is CCCSCCSCCCOc1cccc(Cc2ccc(OCCCSCCSCCS)cc2)c1.
What is the InChIKey of 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is ZODRKVPIGFSLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S5/c1-2-15-32-19-20-33-17-5-13-30-28-7-3-6-26(24-28)23-25-8-10-27(11-9-25)29-12-4-16-34-21-22-35-18-14-31/h3,6-11,24,31H,2,4-5,12-23H2,1H3.
What are the key properties of 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 570.98 g/mol, XLogP of 8.09, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-[[3-[3-(2-propylsulfanylethylsulfanyl)propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 154988756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).