9-(methylsulfanylmethyl)anthracene

C16H14S — CID 3248656

IUPAC9-(methylsulfanylmethyl)anthracene
SMILESCSCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H14S/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3
InChIKeyRDAUVXVQAOJOSH-UHFFFAOYSA-N
MW238.36 g/mol
LogP4.86
Rot. Bonds2

About 9-(methylsulfanylmethyl)anthracene

9-(methylsulfanylmethyl)anthracene (PubChem CID 3248656) has the molecular formula C16H14S and a molecular weight of 238.36 g/mol. Its IUPAC name is 9-(methylsulfanylmethyl)anthracene.

Molecular Properties

Compound Name9-(methylsulfanylmethyl)anthracene
PubChem CID3248656
Molecular FormulaC16H14S
Molecular Weight238.36 g/mol
Exact Mass238.08
IUPAC Name9-(methylsulfanylmethyl)anthracene
SMILESCSCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H14S/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3
InChIKeyRDAUVXVQAOJOSH-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 54.86
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-(methylsulfanylmethyl)anthracene?
The IUPAC name of 9-(methylsulfanylmethyl)anthracene (CID 3248656) is 9-(methylsulfanylmethyl)anthracene.
What is the SMILES notation for 9-(methylsulfanylmethyl)anthracene?
The canonical SMILES for 9-(methylsulfanylmethyl)anthracene is CSCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-(methylsulfanylmethyl)anthracene?
The InChIKey is RDAUVXVQAOJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14S/c1-17-11-16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-10H,11H2,1H3.
What are the key properties of 9-(methylsulfanylmethyl)anthracene?
9-(methylsulfanylmethyl)anthracene has a molecular weight of 238.36 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methylsulfanylmethyl)anthracene is sourced from PubChem (CID 3248656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).