4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione

C19H17FO3S2 — CID 18386164

IUPAC4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=S
InChIInChI=1S/C19H17FO3S2/c1-19(2)18(24)16(12-4-8-14(20)9-5-12)17(23-19)13-6-10-15(11-7-13)25(3,21)22/h4-11H,1-3H3
InChIKeyWRILMNLMQIADBV-UHFFFAOYSA-N
MW376.47 g/mol
LogP4.28
Rot. Bonds3

About 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione

4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione (PubChem CID 18386164) has the molecular formula C19H17FO3S2 and a molecular weight of 376.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
PubChem CID18386164
Molecular FormulaC19H17FO3S2
Molecular Weight376.47 g/mol
Exact Mass376.06
IUPAC Name4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=S
InChIInChI=1S/C19H17FO3S2/c1-19(2)18(24)16(12-4-8-14(20)9-5-12)17(23-19)13-6-10-15(11-7-13)25(3,21)22/h4-11H,1-3H3
InChIKeyWRILMNLMQIADBV-UHFFFAOYSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The IUPAC name of 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione (CID 18386164) is 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The canonical SMILES for 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)cc2)C1=S.
What is the InChIKey of 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The InChIKey is WRILMNLMQIADBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S2/c1-19(2)18(24)16(12-4-8-14(20)9-5-12)17(23-19)13-6-10-15(11-7-13)25(3,21)22/h4-11H,1-3H3.
What are the key properties of 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione has a molecular weight of 376.47 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione is sourced from PubChem (CID 18386164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).