methyl 2-(2-propan-2-ylsulfanylphenyl)acetate

C12H16O2S — CID 67952900

IUPACmethyl 2-(2-propan-2-ylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccccc1SC(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)15-11-7-5-4-6-10(11)8-12(13)14-3/h4-7,9H,8H2,1-3H3
InChIKeyHUUPOZJXMMCZHF-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.90
Rot. Bonds4

About methyl 2-(2-propan-2-ylsulfanylphenyl)acetate

methyl 2-(2-propan-2-ylsulfanylphenyl)acetate (PubChem CID 67952900) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 2-(2-propan-2-ylsulfanylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-propan-2-ylsulfanylphenyl)acetate
PubChem CID67952900
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 2-(2-propan-2-ylsulfanylphenyl)acetate
SMILESCOC(=O)Cc1ccccc1SC(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)15-11-7-5-4-6-10(11)8-12(13)14-3/h4-7,9H,8H2,1-3H3
InChIKeyHUUPOZJXMMCZHF-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
CID 54079299
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
CID 115461023
methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
CID 15125730
sodium 2-(2-methoxy-2-oxoethyl)phenolate
CID 162306929

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-propan-2-ylsulfanylphenyl)acetate?
The IUPAC name of methyl 2-(2-propan-2-ylsulfanylphenyl)acetate (CID 67952900) is methyl 2-(2-propan-2-ylsulfanylphenyl)acetate.
What is the SMILES notation for methyl 2-(2-propan-2-ylsulfanylphenyl)acetate?
The canonical SMILES for methyl 2-(2-propan-2-ylsulfanylphenyl)acetate is COC(=O)Cc1ccccc1SC(C)C.
What is the InChIKey of methyl 2-(2-propan-2-ylsulfanylphenyl)acetate?
The InChIKey is HUUPOZJXMMCZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)15-11-7-5-4-6-10(11)8-12(13)14-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-(2-propan-2-ylsulfanylphenyl)acetate?
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate has a molecular weight of 224.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-propan-2-ylsulfanylphenyl)acetate is sourced from PubChem (CID 67952900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).