2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol

C28H50O2S6 — CID 154988642

IUPAC2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESCC(C)(C)c1cc(OCCCSCCSCCS)c(OCCCSCCSCCS)c(C(C)(C)C)c1
InChIInChI=1S/C28H50O2S6/c1-27(2,3)23-21-24(28(4,5)6)26(30-10-8-14-34-18-20-36-16-12-32)25(22-23)29-9-7-13-33-17-19-35-15-11-31/h21-22,31-32H,7-20H2,1-6H3
InChIKeyUZRMNSLAXNYJCY-UHFFFAOYSA-N
MW611.11 g/mol
LogP8.61
Rot. Bonds20

About 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol

2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (PubChem CID 154988642) has the molecular formula C28H50O2S6 and a molecular weight of 611.11 g/mol. Its IUPAC name is 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
PubChem CID154988642
Molecular FormulaC28H50O2S6
Molecular Weight611.11 g/mol
Exact Mass610.21
IUPAC Name2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
SMILESCC(C)(C)c1cc(OCCCSCCSCCS)c(OCCCSCCSCCS)c(C(C)(C)C)c1
InChIInChI=1S/C28H50O2S6/c1-27(2,3)23-21-24(28(4,5)6)26(30-10-8-14-34-18-20-36-16-12-32)25(22-23)29-9-7-13-33-17-19-35-15-11-31/h21-22,31-32H,7-20H2,1-6H3
InChIKeyUZRMNSLAXNYJCY-UHFFFAOYSA-N
XLogP8.61
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 58.61
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'}

Analyze 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[4-[diphenyl-[4-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenyl]methyl]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol
CID 154988794
9-[2,4-ditert-butyl-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenoxy]-7-hydroxynonanoic acid
CID 100926206
1,5-ditert-butyl-2-(3-fluoropropoxy)-3-iodobenzene
CID 11079706
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
2-(3,5-ditert-butyl-2-hydroxyphenoxy)acetate
CID 7343070
25,26,27,28-tetrabutoxy-5,11,17,23-tetratert-butyl-2,8,14,20-tetramethylidenepentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 132559227
2-amino-1,1-bis(4-butoxy-3,5-ditert-butylphenyl)propan-1-ol
CID 67327177
2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
CID 54464585
2,4-ditert-butyl-6-[(2-methylpropan-2-yl)oxy]phenol
CID 102348051
(2,4,6-tritert-butylphenyl) nitrite
CID 14950011

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The IUPAC name of 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol (CID 154988642) is 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The canonical SMILES for 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is CC(C)(C)c1cc(OCCCSCCSCCS)c(OCCCSCCSCCS)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
The InChIKey is UZRMNSLAXNYJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2S6/c1-27(2,3)23-21-24(28(4,5)6)26(30-10-8-14-34-18-20-36-16-12-32)25(22-23)29-9-7-13-33-17-19-35-15-11-31/h21-22,31-32H,7-20H2,1-6H3.
What are the key properties of 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol?
2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol has a molecular weight of 611.11 g/mol, XLogP of 8.61, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3,5-ditert-butyl-2-[3-[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]propoxy]phenoxy]propylsulfanyl]ethylsulfanyl]ethanethiol is sourced from PubChem (CID 154988642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).