4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol

C24H18O3S3 — CID 153347522

IUPAC4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
SMILESSc1ccc(Oc2cc(Oc3ccc(S)cc3)cc(Oc3ccc(S)cc3)c2)cc1
InChIInChI=1S/C24H18O3S3/c28-22-7-1-16(2-8-22)25-19-13-20(26-17-3-9-23(29)10-4-17)15-21(14-19)27-18-5-11-24(30)12-6-18/h1-15,28-30H
InChIKeyATGQBNBTDUNOGQ-UHFFFAOYSA-N
MW450.61 g/mol
LogP7.93
Rot. Bonds6

About 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol

4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol (PubChem CID 153347522) has the molecular formula C24H18O3S3 and a molecular weight of 450.61 g/mol. Its IUPAC name is 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol.

Molecular Properties

Compound Name4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
PubChem CID153347522
Molecular FormulaC24H18O3S3
Molecular Weight450.61 g/mol
Exact Mass450.04
IUPAC Name4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
SMILESSc1ccc(Oc2cc(Oc3ccc(S)cc3)cc(Oc3ccc(S)cc3)c2)cc1
InChIInChI=1S/C24H18O3S3/c28-22-7-1-16(2-8-22)25-19-13-20(26-17-3-9-23(29)10-4-17)15-21(14-19)27-18-5-11-24(30)12-6-18/h1-15,28-30H
InChIKeyATGQBNBTDUNOGQ-UHFFFAOYSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1,3,5-tris(4-bromophenoxy)benzene
CID 102025054
2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
CID 158650203
3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
CID 170780606
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
5-[3-(3,5-dihydroxyphenoxy)-5-(4-hydroxyphenoxy)phenoxy]benzene-1,3-diol
CID 139830617
4-[2-(4-sulfanylphenoxy)ethoxy]benzenethiol
CID 23290224
1,3-dimethoxy-5-(4-methylphenoxy)benzene
CID 71396747
4-[3-(4-aminophenoxy)-5-chlorophenoxy]aniline
CID 141268738
4-[3-(4-aminophenoxy)-5-methylphenoxy]aniline
CID 59187914
2-(3,5-dinaphthalen-2-yloxyphenoxy)naphthalene
CID 135017313
5-chloro-2-(4-sulfanylphenoxy)benzaldehyde
CID 89176550

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol?
The IUPAC name of 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol (CID 153347522) is 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol.
What is the SMILES notation for 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol?
The canonical SMILES for 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol is Sc1ccc(Oc2cc(Oc3ccc(S)cc3)cc(Oc3ccc(S)cc3)c2)cc1.
What is the InChIKey of 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol?
The InChIKey is ATGQBNBTDUNOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18O3S3/c28-22-7-1-16(2-8-22)25-19-13-20(26-17-3-9-23(29)10-4-17)15-21(14-19)27-18-5-11-24(30)12-6-18/h1-15,28-30H.
What are the key properties of 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol?
4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol has a molecular weight of 450.61 g/mol, XLogP of 7.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol is sourced from PubChem (CID 153347522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).