9-[(4-methylphenyl)sulfanylmethyl]anthracene

C22H18S — CID 4101518

IUPAC9-[(4-methylphenyl)sulfanylmethyl]anthracene
SMILESCc1ccc(SCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C22H18S/c1-16-10-12-19(13-11-16)23-15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-14H,15H2,1H3
InChIKeyDBQPVDIRYGUUTM-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.59
Rot. Bonds3

About 9-[(4-methylphenyl)sulfanylmethyl]anthracene

9-[(4-methylphenyl)sulfanylmethyl]anthracene (PubChem CID 4101518) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 9-[(4-methylphenyl)sulfanylmethyl]anthracene.

Molecular Properties

Compound Name9-[(4-methylphenyl)sulfanylmethyl]anthracene
PubChem CID4101518
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name9-[(4-methylphenyl)sulfanylmethyl]anthracene
SMILESCc1ccc(SCc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C22H18S/c1-16-10-12-19(13-11-16)23-15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-14H,15H2,1H3
InChIKeyDBQPVDIRYGUUTM-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylphenyl)sulfanylmethyl]anthracene?
The IUPAC name of 9-[(4-methylphenyl)sulfanylmethyl]anthracene (CID 4101518) is 9-[(4-methylphenyl)sulfanylmethyl]anthracene.
What is the SMILES notation for 9-[(4-methylphenyl)sulfanylmethyl]anthracene?
The canonical SMILES for 9-[(4-methylphenyl)sulfanylmethyl]anthracene is Cc1ccc(SCc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 9-[(4-methylphenyl)sulfanylmethyl]anthracene?
The InChIKey is DBQPVDIRYGUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S/c1-16-10-12-19(13-11-16)23-15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)22/h2-14H,15H2,1H3.
What are the key properties of 9-[(4-methylphenyl)sulfanylmethyl]anthracene?
9-[(4-methylphenyl)sulfanylmethyl]anthracene has a molecular weight of 314.45 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylphenyl)sulfanylmethyl]anthracene is sourced from PubChem (CID 4101518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).