1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione

C21H23FO2S2 — CID 18996072

IUPAC1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
SMILESCCC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C21H23FO2S2/c1-3-20(25)15-4-6-18(7-5-15)26-19-13-16(12-17(22)14-19)21(23-2)8-10-24-11-9-21/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyFZZHIDJLQPWUDM-UHFFFAOYSA-N
MW390.55 g/mol
LogP5.76
Rot. Bonds6

About 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione

1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione (PubChem CID 18996072) has the molecular formula C21H23FO2S2 and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione.

Molecular Properties

Compound Name1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
PubChem CID18996072
Molecular FormulaC21H23FO2S2
Molecular Weight390.55 g/mol
Exact Mass390.11
IUPAC Name1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
SMILESCCC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C21H23FO2S2/c1-3-20(25)15-4-6-18(7-5-15)26-19-13-16(12-17(22)14-19)21(23-2)8-10-24-11-9-21/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyFZZHIDJLQPWUDM-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione?
The IUPAC name of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione (CID 18996072) is 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione.
What is the SMILES notation for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione?
The canonical SMILES for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione is CCC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione?
The InChIKey is FZZHIDJLQPWUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2S2/c1-3-20(25)15-4-6-18(7-5-15)26-19-13-16(12-17(22)14-19)21(23-2)8-10-24-11-9-21/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione?
1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione has a molecular weight of 390.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione is sourced from PubChem (CID 18996072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).