4-methylsulfanylbenzo[a]anthracene

C19H14S — CID 134198751

IUPAC4-methylsulfanylbenzo[a]anthracene
SMILESCSc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C19H14S/c1-20-19-8-4-7-16-17(19)10-9-15-11-13-5-2-3-6-14(13)12-18(15)16/h2-12H,1H3
InChIKeyMZZJONPLMIGRBK-UHFFFAOYSA-N
MW274.39 g/mol
LogP5.87
Rot. Bonds1

About 4-methylsulfanylbenzo[a]anthracene

4-methylsulfanylbenzo[a]anthracene (PubChem CID 134198751) has the molecular formula C19H14S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methylsulfanylbenzo[a]anthracene.

Molecular Properties

Compound Name4-methylsulfanylbenzo[a]anthracene
PubChem CID134198751
Molecular FormulaC19H14S
Molecular Weight274.39 g/mol
Exact Mass274.08
IUPAC Name4-methylsulfanylbenzo[a]anthracene
SMILESCSc1cccc2c1ccc1cc3ccccc3cc12
InChIInChI=1S/C19H14S/c1-20-19-8-4-7-16-17(19)10-9-15-11-13-5-2-3-6-14(13)12-18(15)16/h2-12H,1H3
InChIKeyMZZJONPLMIGRBK-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanylbenzo[a]anthracene?
The IUPAC name of 4-methylsulfanylbenzo[a]anthracene (CID 134198751) is 4-methylsulfanylbenzo[a]anthracene.
What is the SMILES notation for 4-methylsulfanylbenzo[a]anthracene?
The canonical SMILES for 4-methylsulfanylbenzo[a]anthracene is CSc1cccc2c1ccc1cc3ccccc3cc12.
What is the InChIKey of 4-methylsulfanylbenzo[a]anthracene?
The InChIKey is MZZJONPLMIGRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14S/c1-20-19-8-4-7-16-17(19)10-9-15-11-13-5-2-3-6-14(13)12-18(15)16/h2-12H,1H3.
What are the key properties of 4-methylsulfanylbenzo[a]anthracene?
4-methylsulfanylbenzo[a]anthracene has a molecular weight of 274.39 g/mol, XLogP of 5.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanylbenzo[a]anthracene is sourced from PubChem (CID 134198751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).