S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate

C19H18F4O3S — CID 154662576

IUPACS-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate
SMILESCOc1ccc(COc2c(F)c(F)c(CCCSC(C)=O)c(F)c2F)cc1
InChIInChI=1S/C19H18F4O3S/c1-11(24)27-9-3-4-14-15(20)17(22)19(18(23)16(14)21)26-10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeySJOHPADPILZTCQ-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.04
Rot. Bonds8

About S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate

S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate (PubChem CID 154662576) has the molecular formula C19H18F4O3S and a molecular weight of 402.41 g/mol. Its IUPAC name is S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate
PubChem CID154662576
Molecular FormulaC19H18F4O3S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC NameS-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate
SMILESCOc1ccc(COc2c(F)c(F)c(CCCSC(C)=O)c(F)c2F)cc1
InChIInChI=1S/C19H18F4O3S/c1-11(24)27-9-3-4-14-15(20)17(22)19(18(23)16(14)21)26-10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeySJOHPADPILZTCQ-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate?
The IUPAC name of S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate (CID 154662576) is S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate?
The canonical SMILES for S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate is COc1ccc(COc2c(F)c(F)c(CCCSC(C)=O)c(F)c2F)cc1.
What is the InChIKey of S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate?
The InChIKey is SJOHPADPILZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4O3S/c1-11(24)27-9-3-4-14-15(20)17(22)19(18(23)16(14)21)26-10-12-5-7-13(25-2)8-6-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate?
S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate has a molecular weight of 402.41 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2,3,5,6-tetrafluoro-4-[(4-methoxyphenyl)methoxy]phenyl]propyl] ethanethioate is sourced from PubChem (CID 154662576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).