methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate

C12H16O2S — CID 78765913

IUPACmethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(C)ccc1C
InChIInChI=1S/C12H16O2S/c1-9-4-5-10(2)11(6-9)7-15-8-12(13)14-3/h4-6H,7-8H2,1-3H3
InChIKeyTYELIXRRRUWUKA-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.71
Rot. Bonds4

About methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate

methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate (PubChem CID 78765913) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
PubChem CID78765913
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(C)ccc1C
InChIInChI=1S/C12H16O2S/c1-9-4-5-10(2)11(6-9)7-15-8-12(13)14-3/h4-6H,7-8H2,1-3H3
InChIKeyTYELIXRRRUWUKA-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate (CID 78765913) is methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate is COC(=O)CSCc1cc(C)ccc1C.
What is the InChIKey of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate?
The InChIKey is TYELIXRRRUWUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9-4-5-10(2)11(6-9)7-15-8-12(13)14-3/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate?
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate has a molecular weight of 224.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 78765913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).