4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

C20H22ClFO2S — CID 19379931

IUPAC4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(C)Cl)cc3)c2)CCOCC1
InChIInChI=1S/C20H22ClFO2S/c1-14(21)15-3-5-18(6-4-15)25-19-12-16(11-17(22)13-19)20(23-2)7-9-24-10-8-20/h3-6,11-14H,7-10H2,1-2H3
InChIKeyOECPULVAIQDPCW-UHFFFAOYSA-N
MW380.91 g/mol
LogP5.93
Rot. Bonds5

About 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane

4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (PubChem CID 19379931) has the molecular formula C20H22ClFO2S and a molecular weight of 380.91 g/mol. Its IUPAC name is 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.

Molecular Properties

Compound Name4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
PubChem CID19379931
Molecular FormulaC20H22ClFO2S
Molecular Weight380.91 g/mol
Exact Mass380.10
IUPAC Name4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
SMILESCOC1(c2cc(F)cc(Sc3ccc(C(C)Cl)cc3)c2)CCOCC1
InChIInChI=1S/C20H22ClFO2S/c1-14(21)15-3-5-18(6-4-15)25-19-12-16(11-17(22)13-19)20(23-2)7-9-24-10-8-20/h3-6,11-14H,7-10H2,1-2H3
InChIKeyOECPULVAIQDPCW-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.91
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The IUPAC name of 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane (CID 19379931) is 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane.
What is the SMILES notation for 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The canonical SMILES for 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is COC1(c2cc(F)cc(Sc3ccc(C(C)Cl)cc3)c2)CCOCC1.
What is the InChIKey of 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
The InChIKey is OECPULVAIQDPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFO2S/c1-14(21)15-3-5-18(6-4-15)25-19-12-16(11-17(22)13-19)20(23-2)7-9-24-10-8-20/h3-6,11-14H,7-10H2,1-2H3.
What are the key properties of 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane?
4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane has a molecular weight of 380.91 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-chloroethyl)phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane is sourced from PubChem (CID 19379931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).