4-(4-sulfanylphenyl)sulfanylbenzenethiol

C12H10S3 — CID 619483

IUPAC4-(4-sulfanylphenyl)sulfanylbenzenethiol
SMILESSc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKeyJLLMOYPIVVKFHY-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.42
Rot. Bonds2

About 4-(4-sulfanylphenyl)sulfanylbenzenethiol

4-(4-sulfanylphenyl)sulfanylbenzenethiol (PubChem CID 619483) has the molecular formula C12H10S3 and a molecular weight of 250.41 g/mol. Its IUPAC name is 4-(4-sulfanylphenyl)sulfanylbenzenethiol.

Molecular Properties

Compound Name4-(4-sulfanylphenyl)sulfanylbenzenethiol
PubChem CID619483
Molecular FormulaC12H10S3
Molecular Weight250.41 g/mol
Exact Mass249.99
IUPAC Name4-(4-sulfanylphenyl)sulfanylbenzenethiol
SMILESSc1ccc(Sc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H
InChIKeyJLLMOYPIVVKFHY-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenyl disulfide
CID 13436
Diphenyl sulfide
CID 8766
Diphenyl sulfoxide
CID 13679
Benzene, 1,1'-(1,2-ethanediylbis(thio))bis-
CID 69317
Thianthrene
CID 7109
1,1'-(Methylenebis(thio))bis(benzene)
CID 77097
S-Allylthiobenzene
CID 79180
4-(Methylsulfanyl)thiophenol
CID 136896
3-(4-Phenylsulfanyl-benzenesulfonyl)-propane-1-thiol
CID 15516783
S,S-Diphenylsulfilimine
CID 608422
S,S-Diphenylsulfilimine Monohydrate
CID 11435938
Triphenylsulfonium chloride
CID 61343

Frequently Asked Questions

What is the IUPAC name of 4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The IUPAC name of 4-(4-sulfanylphenyl)sulfanylbenzenethiol (CID 619483) is 4-(4-sulfanylphenyl)sulfanylbenzenethiol.
What is the SMILES notation for 4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The canonical SMILES for 4-(4-sulfanylphenyl)sulfanylbenzenethiol is Sc1ccc(Sc2ccc(S)cc2)cc1.
What is the InChIKey of 4-(4-sulfanylphenyl)sulfanylbenzenethiol?
The InChIKey is JLLMOYPIVVKFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S3/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,13-14H.
What are the key properties of 4-(4-sulfanylphenyl)sulfanylbenzenethiol?
4-(4-sulfanylphenyl)sulfanylbenzenethiol has a molecular weight of 250.41 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-sulfanylphenyl)sulfanylbenzenethiol is sourced from PubChem (CID 619483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).