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

C19H16F2O3S2 — CID 18386080

IUPAC4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=S
InChIInChI=1S/C19H16F2O3S2/c1-19(2)18(25)16(12-8-13(20)10-14(21)9-12)17(24-19)11-4-6-15(7-5-11)26(3,22)23/h4-10H,1-3H3
InChIKeyQSEBIIQCKUUUKA-UHFFFAOYSA-N
MW394.46 g/mol
LogP4.42
Rot. Bonds3

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

4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione (PubChem CID 18386080) has the molecular formula C19H16F2O3S2 and a molecular weight of 394.46 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
PubChem CID18386080
Molecular FormulaC19H16F2O3S2
Molecular Weight394.46 g/mol
Exact Mass394.05
IUPAC Name4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=S
InChIInChI=1S/C19H16F2O3S2/c1-19(2)18(25)16(12-8-13(20)10-14(21)9-12)17(24-19)11-4-6-15(7-5-11)26(3,22)23/h4-10H,1-3H3
InChIKeyQSEBIIQCKUUUKA-UHFFFAOYSA-N
XLogP4.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.42
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-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The IUPAC name of 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione (CID 18386080) is 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The canonical SMILES for 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione is CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cc(F)cc(F)c2)C1=S.
What is the InChIKey of 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
The InChIKey is QSEBIIQCKUUUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2O3S2/c1-19(2)18(25)16(12-8-13(20)10-14(21)9-12)17(24-19)11-4-6-15(7-5-11)26(3,22)23/h4-10H,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione?
4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione has a molecular weight of 394.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-thione is sourced from PubChem (CID 18386080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).