S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate

C17H16F2O3S — CID 23570235

IUPACS-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate
SMILESO=C(CCO)SCc1ccc(OCc2c(F)cccc2F)cc1
InChIInChI=1S/C17H16F2O3S/c18-15-2-1-3-16(19)14(15)10-22-13-6-4-12(5-7-13)11-23-17(21)8-9-20/h1-7,20H,8-11H2
InChIKeyILCSODJWQSXVLU-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.69
Rot. Bonds7

About S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate

S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate (PubChem CID 23570235) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate.

Molecular Properties

Compound NameS-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate
PubChem CID23570235
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC NameS-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate
SMILESO=C(CCO)SCc1ccc(OCc2c(F)cccc2F)cc1
InChIInChI=1S/C17H16F2O3S/c18-15-2-1-3-16(19)14(15)10-22-13-6-4-12(5-7-13)11-23-17(21)8-9-20/h1-7,20H,8-11H2
InChIKeyILCSODJWQSXVLU-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2,6-difluorophenyl)methoxy]phenyl]butan-2-one
CID 103990814
4-[4-[[2-fluoro-6-(4-methylsulfanylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 123340790
(NZ)-N-[1-[4-[(2,6-difluorophenyl)methoxy]phenyl]propan-2-ylidene]hydroxylamine
CID 114930385
3-[4-[[2-(4-bromophenyl)-6-fluorophenyl]methoxy]phenyl]propanoic acid
CID 90017804
4-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]but-3-yn-1-ol
CID 61496372
4-[(2,6-difluorophenyl)methoxy]benzenesulfonamide
CID 103981147
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
ethyl 3-[4-[[2-fluoro-6-(4-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 90018758
2-[4-[(3-bromo-2,6-difluorophenyl)methoxy]phenyl]ethanol
CID 106264542
methyl (4-phenylmethoxyphenyl)methylsulfanylformate
CID 90180076
1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2,2,2-trifluoroethanone
CID 83950958

Frequently Asked Questions

What is the IUPAC name of S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate?
The IUPAC name of S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate (CID 23570235) is S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate.
What is the SMILES notation for S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate?
The canonical SMILES for S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate is O=C(CCO)SCc1ccc(OCc2c(F)cccc2F)cc1.
What is the InChIKey of S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate?
The InChIKey is ILCSODJWQSXVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O3S/c18-15-2-1-3-16(19)14(15)10-22-13-6-4-12(5-7-13)11-23-17(21)8-9-20/h1-7,20H,8-11H2.
What are the key properties of S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate?
S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate has a molecular weight of 338.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[(2,6-difluorophenyl)methoxy]phenyl]methyl] 3-hydroxypropanethioate is sourced from PubChem (CID 23570235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).