ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate

C12H16O3S — CID 91881387

IUPACethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(SC)c(OC)c1
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)8-9-5-6-11(16-3)10(7-9)14-2/h5-7H,4,8H2,1-3H3
InChIKeySOHUPFNLDAPCEU-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate

ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate (PubChem CID 91881387) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
PubChem CID91881387
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Nameethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
SMILESCCOC(=O)Cc1ccc(SC)c(OC)c1
InChIInChI=1S/C12H16O3S/c1-4-15-12(13)8-9-5-6-11(16-3)10(7-9)14-2/h5-7H,4,8H2,1-3H3
InChIKeySOHUPFNLDAPCEU-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
2-methoxy-1-methylsulfanyl-4-propylbenzene
CID 91881478
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
ethyl 2-(2-methoxy-4-methylsulfanylphenyl)acetate
CID 91881373
ethyl 2-(6-methoxynaphthalen-2-yl)acetate
CID 11265053
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
CID 91881553
ethyl 2-[4-methoxy-3-[3-(methylamino)propoxy]phenyl]acetate
CID 58870370
2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 120668040
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
CID 139561752
ethyl 2-(3-bromo-4-propan-2-ylsulfanylphenyl)acetate
CID 105426834
ethyl 2-[3-[(3-methoxy-2,6-dimethylphenyl)methoxy]-4-methylphenyl]acetate
CID 67085942

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate?
The IUPAC name of ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate (CID 91881387) is ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate.
What is the SMILES notation for ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate?
The canonical SMILES for ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate is CCOC(=O)Cc1ccc(SC)c(OC)c1.
What is the InChIKey of ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate?
The InChIKey is SOHUPFNLDAPCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-4-15-12(13)8-9-5-6-11(16-3)10(7-9)14-2/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate?
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate has a molecular weight of 240.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate is sourced from PubChem (CID 91881387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).