3-(4-chloro-2-methylsulfanylphenyl)fluoranthene

C23H15ClS — CID 166846666

IUPAC3-(4-chloro-2-methylsulfanylphenyl)fluoranthene
SMILESCSc1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C23H15ClS/c1-25-22-13-14(24)9-10-18(22)17-11-12-21-16-6-3-2-5-15(16)19-7-4-8-20(17)23(19)21/h2-13H,1H3
InChIKeyXVIBXPYYZLKGTB-UHFFFAOYSA-N
MW358.89 g/mol
LogP7.53
Rot. Bonds2

About 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene

3-(4-chloro-2-methylsulfanylphenyl)fluoranthene (PubChem CID 166846666) has the molecular formula C23H15ClS and a molecular weight of 358.89 g/mol. Its IUPAC name is 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene.

Molecular Properties

Compound Name3-(4-chloro-2-methylsulfanylphenyl)fluoranthene
PubChem CID166846666
Molecular FormulaC23H15ClS
Molecular Weight358.89 g/mol
Exact Mass358.06
IUPAC Name3-(4-chloro-2-methylsulfanylphenyl)fluoranthene
SMILESCSc1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1ccccc1-2
InChIInChI=1S/C23H15ClS/c1-25-22-13-14(24)9-10-18(22)17-11-12-21-16-6-3-2-5-15(16)19-7-4-8-20(17)23(19)21/h2-13H,1H3
InChIKeyXVIBXPYYZLKGTB-UHFFFAOYSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene?
The IUPAC name of 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene (CID 166846666) is 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene.
What is the SMILES notation for 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene?
The canonical SMILES for 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene is CSc1cc(Cl)ccc1-c1ccc2c3c(cccc13)-c1ccccc1-2.
What is the InChIKey of 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene?
The InChIKey is XVIBXPYYZLKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClS/c1-25-22-13-14(24)9-10-18(22)17-11-12-21-16-6-3-2-5-15(16)19-7-4-8-20(17)23(19)21/h2-13H,1H3.
What are the key properties of 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene?
3-(4-chloro-2-methylsulfanylphenyl)fluoranthene has a molecular weight of 358.89 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylsulfanylphenyl)fluoranthene is sourced from PubChem (CID 166846666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).