3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

C22H14ClFO3S2 — CID 18324977

IUPAC3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H14ClFO3S2/c1-29(25,26)15-9-6-13(7-10-15)21-20(14-8-11-18(24)17(23)12-14)22(28)16-4-2-3-5-19(16)27-21/h2-12H,1H3
InChIKeyMRJRUJCQJOGQCD-UHFFFAOYSA-N
MW444.94 g/mol
LogP6.69
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione

3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (PubChem CID 18324977) has the molecular formula C22H14ClFO3S2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
PubChem CID18324977
Molecular FormulaC22H14ClFO3S2
Molecular Weight444.94 g/mol
Exact Mass444.01
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H14ClFO3S2/c1-29(25,26)15-9-6-13(7-10-15)21-20(14-8-11-18(24)17(23)12-14)22(28)16-4-2-3-5-19(16)27-21/h2-12H,1H3
InChIKeyMRJRUJCQJOGQCD-UHFFFAOYSA-N
XLogP6.69
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione (CID 18324977) is 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
The InChIKey is MRJRUJCQJOGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFO3S2/c1-29(25,26)15-9-6-13(7-10-15)21-20(14-8-11-18(24)17(23)12-14)22(28)16-4-2-3-5-19(16)27-21/h2-12H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione?
3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione has a molecular weight of 444.94 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-(4-methylsulfonylphenyl)chromene-4-thione is sourced from PubChem (CID 18324977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).