1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol

C24H20OS4 — CID 174442178

IUPAC1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol
SMILESSc1ccc(SOSc2ccc(S)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10OS4.C12H10/c14-9-1-5-11(6-2-9)16-13-17-12-7-3-10(15)4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8,14-15H;1-10H
InChIKeyDYAXUFQDYHACJI-UHFFFAOYSA-N
MW452.69 g/mol
LogP8.35
Rot. Bonds5

About 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol

1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol (PubChem CID 174442178) has the molecular formula C24H20OS4 and a molecular weight of 452.69 g/mol. Its IUPAC name is 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol.

Molecular Properties

Compound Name1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol
PubChem CID174442178
Molecular FormulaC24H20OS4
Molecular Weight452.69 g/mol
Exact Mass452.04
IUPAC Name1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol
SMILESSc1ccc(SOSc2ccc(S)cc2)cc1.c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10OS4.C12H10/c14-9-1-5-11(6-2-9)16-13-17-12-7-3-10(15)4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8,14-15H;1-10H
InChIKeyDYAXUFQDYHACJI-UHFFFAOYSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 118643196
CID 118643196
CID 161406498
CID 161406498
4-[4-(N-(4-phenylphenyl)anilino)phenyl]benzenethiol
CID 143963657
4-[4-[4-[4-(4-phenylsulfanylphenyl)sulfanylphenyl]sulfanylphenyl]sulfanylphenyl]sulfanylbenzenethiol
CID 102317381
CID 175237801
CID 175237801
4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol
CID 139382124
1,1'-biphenyl;1-prop-2-enylsulfonyl-4-(4-prop-2-enylsulfonylphenyl)sulfanyloxysulfanylbenzene
CID 174624614
1-methoxy-4-phenylsulfanyloxysulfanylbenzene
CID 57195769
benzene;tris(1,1'-biphenyl)
CID 162155747
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
potassium benzenethiol
CID 21480154
benzenethiol;palladium
CID 174858615

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol?
The IUPAC name of 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol (CID 174442178) is 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol.
What is the SMILES notation for 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol?
The canonical SMILES for 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol is Sc1ccc(SOSc2ccc(S)cc2)cc1.c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol?
The InChIKey is DYAXUFQDYHACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS4.C12H10/c14-9-1-5-11(6-2-9)16-13-17-12-7-3-10(15)4-8-12;1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-8,14-15H;1-10H.
What are the key properties of 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol?
1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol has a molecular weight of 452.69 g/mol, XLogP of 8.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol is sourced from PubChem (CID 174442178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).