[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione

C18H19FO3S — CID 122646268

IUPAC[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
SMILESCOC(=S)Oc1cccc(F)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H19FO3S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3
InChIKeyPEIKIJOZNXQLJI-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.64
Rot. Bonds4

About [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione

[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione (PubChem CID 122646268) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione.

Molecular Properties

Compound Name[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
PubChem CID122646268
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Name[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
SMILESCOC(=S)Oc1cccc(F)c1COc1cc(C)c(C)cc1C
InChIInChI=1S/C18H19FO3S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3
InChIKeyPEIKIJOZNXQLJI-UHFFFAOYSA-N
XLogP4.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione
CID 122646281
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
O-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamothioate
CID 122649558
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-iodophenoxy]-methoxymethanethione
CID 122649664
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] N-methylcarbamate
CID 122626883
O-[3-bromo-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamothioate
CID 122646306
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
4-[(2-fluoro-6-methoxyphenyl)methoxy]-3-methylbenzenethiol
CID 144861297
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
O-methyl N-[3-ethoxy-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]carbamothioate
CID 129038535
O-[3-(sulfanylmethyl)-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] propanethioate
CID 122646374
[2-[(2-chloro-5-fluoro-4-methylphenoxy)methyl]-3-fluorophenyl] methyl carbonate
CID 122645484

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The IUPAC name of [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione (CID 122646268) is [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione.
What is the SMILES notation for [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The canonical SMILES for [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione is COC(=S)Oc1cccc(F)c1COc1cc(C)c(C)cc1C.
What is the InChIKey of [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
The InChIKey is PEIKIJOZNXQLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-11-8-13(3)17(9-12(11)2)21-10-14-15(19)6-5-7-16(14)22-18(23)20-4/h5-9H,10H2,1-4H3.
What are the key properties of [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione?
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione has a molecular weight of 334.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenoxy]-methoxymethanethione is sourced from PubChem (CID 122646268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).