4-[4-(4-sulfanylphenyl)phenyl]benzenethiol

C18H14S2 — CID 22137213

IUPAC4-[4-(4-sulfanylphenyl)phenyl]benzenethiol
SMILESSc1ccc(-c2ccc(-c3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C18H14S2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H
InChIKeyHSAKNFPXLQYFIJ-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.60
Rot. Bonds2

About 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol

4-[4-(4-sulfanylphenyl)phenyl]benzenethiol (PubChem CID 22137213) has the molecular formula C18H14S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol.

Molecular Properties

Compound Name4-[4-(4-sulfanylphenyl)phenyl]benzenethiol
PubChem CID22137213
Molecular FormulaC18H14S2
Molecular Weight294.44 g/mol
Exact Mass294.05
IUPAC Name4-[4-(4-sulfanylphenyl)phenyl]benzenethiol
SMILESSc1ccc(-c2ccc(-c3ccc(S)cc3)cc2)cc1
InChIInChI=1S/C18H14S2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H
InChIKeyHSAKNFPXLQYFIJ-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol?
The IUPAC name of 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol (CID 22137213) is 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol.
What is the SMILES notation for 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol?
The canonical SMILES for 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol is Sc1ccc(-c2ccc(-c3ccc(S)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol?
The InChIKey is HSAKNFPXLQYFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S2/c19-17-9-5-15(6-10-17)13-1-2-14(4-3-13)16-7-11-18(20)12-8-16/h1-12,19-20H.
What are the key properties of 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol?
4-[4-(4-sulfanylphenyl)phenyl]benzenethiol 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 4-[4-(4-sulfanylphenyl)phenyl]benzenethiol is sourced from PubChem (CID 22137213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).