2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene

C22H18S — CID 76760087

IUPAC2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene
SMILESCSc1ccc(C=C2c3ccccc3-c3ccc(C)cc32)cc1
InChIInChI=1S/C22H18S/c1-15-7-12-20-18-5-3-4-6-19(18)22(21(20)13-15)14-16-8-10-17(23-2)11-9-16/h3-14H,1-2H3
InChIKeyWBDVGGWKNVSRAH-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.29
Rot. Bonds2

About 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene

2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene (PubChem CID 76760087) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene.

Molecular Properties

Compound Name2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene
PubChem CID76760087
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene
SMILESCSc1ccc(C=C2c3ccccc3-c3ccc(C)cc32)cc1
InChIInChI=1S/C22H18S/c1-15-7-12-20-18-5-3-4-6-19(18)22(21(20)13-15)14-16-8-10-17(23-2)11-9-16/h3-14H,1-2H3
InChIKeyWBDVGGWKNVSRAH-UHFFFAOYSA-N
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene?
The IUPAC name of 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene (CID 76760087) is 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene.
What is the SMILES notation for 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene?
The canonical SMILES for 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene is CSc1ccc(C=C2c3ccccc3-c3ccc(C)cc32)cc1.
What is the InChIKey of 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene?
The InChIKey is WBDVGGWKNVSRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S/c1-15-7-12-20-18-5-3-4-6-19(18)22(21(20)13-15)14-16-8-10-17(23-2)11-9-16/h3-14H,1-2H3.
What are the key properties of 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene?
2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene has a molecular weight of 314.45 g/mol, XLogP of 6.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[(4-methylsulfanylphenyl)methylidene]fluorene is sourced from PubChem (CID 76760087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).