1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene

C20H18S2 — CID 130199319

IUPAC1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
SMILESCSc1ccc(CSc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H18S2/c1-21-19-11-7-16(8-12-19)15-22-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyFMZONFDEDWJGFH-UHFFFAOYSA-N
MW322.50 g/mol
LogP6.37
Rot. Bonds5

About 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene

1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene (PubChem CID 130199319) has the molecular formula C20H18S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
PubChem CID130199319
Molecular FormulaC20H18S2
Molecular Weight322.50 g/mol
Exact Mass322.08
IUPAC Name1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene
SMILESCSc1ccc(CSc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C20H18S2/c1-21-19-11-7-16(8-12-19)15-22-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3
InChIKeyFMZONFDEDWJGFH-UHFFFAOYSA-N
XLogP6.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.50
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene (CID 130199319) is 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene is CSc1ccc(CSc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene?
The InChIKey is FMZONFDEDWJGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S2/c1-21-19-11-7-16(8-12-19)15-22-20-13-9-18(10-14-20)17-5-3-2-4-6-17/h2-14H,15H2,1H3.
What are the key properties of 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene?
1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene has a molecular weight of 322.50 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-4-[(4-phenylphenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 130199319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).