methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate

C18H20O2S — CID 54079299

IUPACmethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1SCc1c(C)cccc1C
InChIInChI=1S/C18H20O2S/c1-13-7-6-8-14(2)16(13)12-21-17-10-5-4-9-15(17)11-18(19)20-3/h4-10H,11-12H2,1-3H3
InChIKeyMLXXTGAUGLNLKB-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.31
Rot. Bonds5

About methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate

methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate (PubChem CID 54079299) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
PubChem CID54079299
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
SMILESCOC(=O)Cc1ccccc1SCc1c(C)cccc1C
InChIInChI=1S/C18H20O2S/c1-13-7-6-8-14(2)16(13)12-21-17-10-5-4-9-15(17)11-18(19)20-3/h4-10H,11-12H2,1-3H3
InChIKeyMLXXTGAUGLNLKB-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
CID 67827577
methyl 2-(2-fluoro-3-methylphenyl)acetate
CID 130064946
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate (CID 54079299) is methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate is COC(=O)Cc1ccccc1SCc1c(C)cccc1C.
What is the InChIKey of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate?
The InChIKey is MLXXTGAUGLNLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13-7-6-8-14(2)16(13)12-21-17-10-5-4-9-15(17)11-18(19)20-3/h4-10H,11-12H2,1-3H3.
What are the key properties of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate?
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate has a molecular weight of 300.42 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate is sourced from PubChem (CID 54079299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).