[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate

C17H17FO3S — CID 122646159

IUPAC[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
SMILESCSC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H17FO3S/c1-11-7-8-15(12(2)9-11)20-10-13-14(18)5-4-6-16(13)21-17(19)22-3/h4-9H,10H2,1-3H3
InChIKeyDMCIHJWWKWMSKZ-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.88
Rot. Bonds4

About [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate

[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate (PubChem CID 122646159) has the molecular formula C17H17FO3S and a molecular weight of 320.38 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
PubChem CID122646159
Molecular FormulaC17H17FO3S
Molecular Weight320.38 g/mol
Exact Mass320.09
IUPAC Name[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
SMILESCSC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C
InChIInChI=1S/C17H17FO3S/c1-11-7-8-15(12(2)9-11)20-10-13-14(18)5-4-6-16(13)21-17(19)22-3/h4-9H,10H2,1-3H3
InChIKeyDMCIHJWWKWMSKZ-UHFFFAOYSA-N
XLogP4.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dimethylphenoxy)methyl]-3-ethoxyphenyl] methylsulfanylformate
CID 122646167
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645816
[2-[(4-ethyl-2,5-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate
CID 122649133
[3-fluoro-2-[(2-fluoro-4-methylphenoxy)methyl]phenyl] propanoate
CID 122645778
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-methylphenyl] methylsulfanylformate
CID 122626551
[3-ethoxy-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] methylsulfanylformate
CID 122649818
2-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]-N-methyl-2-oxoacetamide
CID 129039162
[2-[(2-bromo-4-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122645798
[3-fluoro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl] N-methylcarbamate
CID 122646293
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
[2-[(2,4-dimethylphenoxy)methyl]-3-(sulfanylmethyl)phenyl] N-methylcarbamate
CID 122646178
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The IUPAC name of [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate (CID 122646159) is [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate.
What is the SMILES notation for [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The canonical SMILES for [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate is CSC(=O)Oc1cccc(F)c1COc1ccc(C)cc1C.
What is the InChIKey of [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
The InChIKey is DMCIHJWWKWMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3S/c1-11-7-8-15(12(2)9-11)20-10-13-14(18)5-4-6-16(13)21-17(19)22-3/h4-9H,10H2,1-3H3.
What are the key properties of [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate?
[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate has a molecular weight of 320.38 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl] methylsulfanylformate is sourced from PubChem (CID 122646159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).