3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol

C32H28O7S5 — CID 167610901

IUPAC3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol
SMILESCS(=O)(=O)c1cccc(Oc2cccc(S)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(SSc3cccc(O)c3)c2)c1
InChIInChI=1S/C19H16O4S3.C13H12O3S2/c1-26(21,22)19-10-4-7-16(13-19)23-15-6-3-9-18(12-15)25-24-17-8-2-5-14(20)11-17;1-18(14,15)13-7-3-5-11(9-13)16-10-4-2-6-12(17)8-10/h2-13,20H,1H3;2-9,17H,1H3
InChIKeyLAMRXLZBTRHZNP-UHFFFAOYSA-N
MW684.90 g/mol
LogP8.56
Rot. Bonds9

About 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol

3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol (PubChem CID 167610901) has the molecular formula C32H28O7S5 and a molecular weight of 684.90 g/mol. Its IUPAC name is 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol.

Molecular Properties

Compound Name3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol
PubChem CID167610901
Molecular FormulaC32H28O7S5
Molecular Weight684.90 g/mol
Exact Mass684.04
IUPAC Name3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol
SMILESCS(=O)(=O)c1cccc(Oc2cccc(S)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(SSc3cccc(O)c3)c2)c1
InChIInChI=1S/C19H16O4S3.C13H12O3S2/c1-26(21,22)19-10-4-7-16(13-19)23-15-6-3-9-18(12-15)25-24-17-8-2-5-14(20)11-17;1-18(14,15)13-7-3-5-11(9-13)16-10-4-2-6-12(17)8-10/h2-13,20H,1H3;2-9,17H,1H3
InChIKeyLAMRXLZBTRHZNP-UHFFFAOYSA-N
XLogP8.56
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol 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

3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
CID 170780586
3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
CID 170780606
1-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807091
1-(2,2-dimethoxyethoxy)-3-methylsulfonylbenzene
CID 66223828
2-[4-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 63803153
3-[(4-hydroxyphenyl)disulfanyl]phenol
CID 162512024
O-(3-methylsulfonylphenyl) carbamothioate
CID 87542484
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
3-chloro-6-(3-methylsulfonylphenoxy)pyridazine
CID 54915361

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol?
The IUPAC name of 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol (CID 167610901) is 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol.
What is the SMILES notation for 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol?
The canonical SMILES for 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol is CS(=O)(=O)c1cccc(Oc2cccc(S)c2)c1.CS(=O)(=O)c1cccc(Oc2cccc(SSc3cccc(O)c3)c2)c1.
What is the InChIKey of 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol?
The InChIKey is LAMRXLZBTRHZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4S3.C13H12O3S2/c1-26(21,22)19-10-4-7-16(13-19)23-15-6-3-9-18(12-15)25-24-17-8-2-5-14(20)11-17;1-18(14,15)13-7-3-5-11(9-13)16-10-4-2-6-12(17)8-10/h2-13,20H,1H3;2-9,17H,1H3.
What are the key properties of 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol?
3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol has a molecular weight of 684.90 g/mol, XLogP of 8.56, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylphenoxy)benzenethiol;3-[[3-(3-methylsulfonylphenoxy)phenyl]disulfanyl]phenol is sourced from PubChem (CID 167610901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).