methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate

C18H19FO3S — CID 144933398

IUPACmethyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate
SMILESCOC(=O)Cc1cccc(C)c1COc1cc(C)c(S)cc1F
InChIInChI=1S/C18H19FO3S/c1-11-5-4-6-13(8-18(20)21-3)14(11)10-22-16-7-12(2)17(23)9-15(16)19/h4-7,9,23H,8,10H2,1-3H3
InChIKeyDCMMPCPBCRGIRP-UHFFFAOYSA-N
MW334.41 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate

methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate (PubChem CID 144933398) has the molecular formula C18H19FO3S and a molecular weight of 334.41 g/mol. Its IUPAC name is methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate
PubChem CID144933398
Molecular FormulaC18H19FO3S
Molecular Weight334.41 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate
SMILESCOC(=O)Cc1cccc(C)c1COc1cc(C)c(S)cc1F
InChIInChI=1S/C18H19FO3S/c1-11-5-4-6-13(8-18(20)21-3)14(11)10-22-16-7-12(2)17(23)9-15(16)19/h4-7,9,23H,8,10H2,1-3H3
InChIKeyDCMMPCPBCRGIRP-UHFFFAOYSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-iodophenyl]acetate
CID 129039351
methyl 2-[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl]acetate
CID 129039037
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
[2-[(2-fluoro-4,5-dimethylphenoxy)methyl]-3-(hydroxymethyl)phenyl] methyl carbonate
CID 122645682
methyl N-[3-ethoxy-2-[(4-ethyl-2-fluoro-5-methylphenoxy)methyl]phenyl]carbamate
CID 126587722
[3-methoxy-2-[[5-methyl-4-sulfanyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] propanoate
CID 144860986
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
methyl 2-[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]phenyl]acetate
CID 126588250
[3-ethoxy-2-[(2-fluoro-4,5-dimethylphenoxy)methyl]phenyl] methyl carbonate
CID 122645685
methyl 2-[3-ethoxy-2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]acetate
CID 129039214
methyl 2-[(5-fluoro-2,4-dimethylphenoxy)methyl]-3-methylbenzoate
CID 121367543
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate (CID 144933398) is methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate is COC(=O)Cc1cccc(C)c1COc1cc(C)c(S)cc1F.
What is the InChIKey of methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate?
The InChIKey is DCMMPCPBCRGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3S/c1-11-5-4-6-13(8-18(20)21-3)14(11)10-22-16-7-12(2)17(23)9-15(16)19/h4-7,9,23H,8,10H2,1-3H3.
What are the key properties of methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate?
methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate has a molecular weight of 334.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-fluoro-5-methyl-4-sulfanylphenoxy)methyl]-3-methylphenyl]acetate is sourced from PubChem (CID 144933398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).