4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

C19H20ClFO2S — CID 19379941

IUPAC4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(CCl)cc3)c2)CCOCC1
InChIInChI=1S/C19H20ClFO2S/c1-22-19(6-8-23-9-7-19)15-10-16(21)12-18(11-15)24-17-4-2-14(13-20)3-5-17/h2-5,10-12H,6-9,13H2,1H3
InChIKeyNUBFBRXXACSKON-UHFFFAOYSA-N
MW366.89 g/mol
LogP5.37
Rot. Bonds5

About 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (PubChem CID 19379941) has the molecular formula C19H20ClFO2S and a molecular weight of 366.89 g/mol. Its IUPAC name is 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
PubChem CID19379941
Molecular FormulaC19H20ClFO2S
Molecular Weight366.89 g/mol
Exact Mass366.09
IUPAC Name4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(CCl)cc3)c2)CCOCC1
InChIInChI=1S/C19H20ClFO2S/c1-22-19(6-8-23-9-7-19)15-10-16(21)12-18(11-15)24-17-4-2-14(13-20)3-5-17/h2-5,10-12H,6-9,13H2,1H3
InChIKeyNUBFBRXXACSKON-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.89
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-[(4-Fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 9866168
4-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]oxan-4-ol
CID 9888282
acetone O-{4-[5-fluoro-3-(4-methoxytetrahydropyran-4-yl)phenylthio)-alpha-methylbenzyl}oxime
CID 9909885
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
CID 18996072
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propan-2-one
CID 18996153
4-[3-Fluoro-5-(4-iodophenyl)sulfanylphenyl]-4-methoxyoxane
CID 18996160
2-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]acetonitrile
CID 18996220
[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methoxyurea
CID 19010620
4-[3-[4-[Difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
CID 19106760
4-[3-[4-[1-(4-Fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106767
4-[3-Fluoro-5-[4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106785
4-[3-[4-[(2,4-Difluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106788

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (CID 19379941) is 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is COC1(c2cc(F)cc(Sc3ccc(CCl)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The InChIKey is NUBFBRXXACSKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO2S/c1-22-19(6-8-23-9-7-19)15-10-16(21)12-18(11-15)24-17-4-2-14(13-20)3-5-17/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane has a molecular weight of 366.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(chloromethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 19379941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).