3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol

C18H14O2S2 — CID 170780606

IUPAC3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
SMILESSc1cccc(Oc2cccc(Oc3cccc(S)c3)c2)c1
InChIInChI=1S/C18H14O2S2/c21-17-8-2-6-15(11-17)19-13-4-1-5-14(10-13)20-16-7-3-9-18(22)12-16/h1-12,21-22H
InChIKeySAUKGMQZJCRBIX-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.85
Rot. Bonds4

About 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol

3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol (PubChem CID 170780606) has the molecular formula C18H14O2S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol.

Molecular Properties

Compound Name3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
PubChem CID170780606
Molecular FormulaC18H14O2S2
Molecular Weight326.44 g/mol
Exact Mass326.04
IUPAC Name3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol
SMILESSc1cccc(Oc2cccc(Oc3cccc(S)c3)c2)c1
InChIInChI=1S/C18H14O2S2/c21-17-8-2-6-15(11-17)19-13-4-1-5-14(10-13)20-16-7-3-9-18(22)12-16/h1-12,21-22H
InChIKeySAUKGMQZJCRBIX-UHFFFAOYSA-N
XLogP5.85
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(3-sulfanylphenoxy)phenyl]sulfonylphenoxy]benzenethiol
CID 170780586
3-(3-methylsulfonylphenoxy)benzenethiol
CID 155585061
3-methoxybenzenethiol;[4-(3-methoxyphenoxy)phenyl]-methyloxidanium
CID 144560977
ethane;3-methoxybenzenethiol;methoxymethane
CID 91142132
CID 67372230
CID 67372230
4-[3,5-bis(4-sulfanylphenoxy)phenoxy]benzenethiol
CID 153347522
4-[3-(4-aminophenoxy)phenoxy]aniline;benzene-1,4-diamine
CID 158070504
1,3-bis(4-methoxyphenoxy)benzene
CID 629519
1-fluoro-4-[3-[3-[3-[3-(4-fluorophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]benzene
CID 22338364
1-iodo-4-[3-[4-(4-iodophenoxy)phenoxy]phenoxy]benzene
CID 22494478
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol?
The IUPAC name of 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol (CID 170780606) is 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol.
What is the SMILES notation for 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol?
The canonical SMILES for 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol is Sc1cccc(Oc2cccc(Oc3cccc(S)c3)c2)c1.
What is the InChIKey of 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol?
The InChIKey is SAUKGMQZJCRBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S2/c21-17-8-2-6-15(11-17)19-13-4-1-5-14(10-13)20-16-7-3-9-18(22)12-16/h1-12,21-22H.
What are the key properties of 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol?
3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol has a molecular weight of 326.44 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-sulfanylphenoxy)phenoxy]benzenethiol is sourced from PubChem (CID 170780606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).