3,4-diphenylbenzene-1,2-dithiol

C18H14S2 — CID 22227433

IUPAC3,4-diphenylbenzene-1,2-dithiol
SMILESSc1ccc(-c2ccccc2)c(-c2ccccc2)c1S
InChIInChI=1S/C18H14S2/c19-16-12-11-15(13-7-3-1-4-8-13)17(18(16)20)14-9-5-2-6-10-14/h1-12,19-20H
InChIKeyOIMZVYAKBPVWRZ-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.60
Rot. Bonds2

About 3,4-diphenylbenzene-1,2-dithiol

3,4-diphenylbenzene-1,2-dithiol (PubChem CID 22227433) has the molecular formula C18H14S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3,4-diphenylbenzene-1,2-dithiol.

Molecular Properties

Compound Name3,4-diphenylbenzene-1,2-dithiol
PubChem CID22227433
Molecular FormulaC18H14S2
Molecular Weight294.44 g/mol
Exact Mass294.05
IUPAC Name3,4-diphenylbenzene-1,2-dithiol
SMILESSc1ccc(-c2ccccc2)c(-c2ccccc2)c1S
InChIInChI=1S/C18H14S2/c19-16-12-11-15(13-7-3-1-4-8-13)17(18(16)20)14-9-5-2-6-10-14/h1-12,19-20H
InChIKeyOIMZVYAKBPVWRZ-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-diphenyl-3-phenylsulfanylbenzenethiol
CID 140802402
3-[3,4-diphenyl-2-[4-(2,3,6-triphenylphenyl)phenyl]phenyl]benzenethiol
CID 70842936
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
2-phenyl-3-sulfanylcycloprop-2-en-1-one
CID 12695478
1,2,3-triphenyl-4-(trichloromethyl)benzene
CID 57019840
ruthenium;(2,3,4-triphenylphenyl)phosphane
CID 161293596
1,2,3,4-tetraphenylbenzene;triazine
CID 175536377
4-amino-5,8-diphenylnaphthalene-1-thiol
CID 145055380
2,3-diphenyl-4-sulfanylphenol
CID 87968184
1,2-diphenylnaphthalene
CID 11208267
4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
CID 173224580
1-fluoro-2-methyl-3,4-diphenylbenzene
CID 90266529

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenylbenzene-1,2-dithiol?
The IUPAC name of 3,4-diphenylbenzene-1,2-dithiol (CID 22227433) is 3,4-diphenylbenzene-1,2-dithiol.
What is the SMILES notation for 3,4-diphenylbenzene-1,2-dithiol?
The canonical SMILES for 3,4-diphenylbenzene-1,2-dithiol is Sc1ccc(-c2ccccc2)c(-c2ccccc2)c1S.
What is the InChIKey of 3,4-diphenylbenzene-1,2-dithiol?
The InChIKey is OIMZVYAKBPVWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S2/c19-16-12-11-15(13-7-3-1-4-8-13)17(18(16)20)14-9-5-2-6-10-14/h1-12,19-20H.
What are the key properties of 3,4-diphenylbenzene-1,2-dithiol?
3,4-diphenylbenzene-1,2-dithiol has a molecular weight of 294.44 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenylbenzene-1,2-dithiol is sourced from PubChem (CID 22227433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).