methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate

C21H18O3S — CID 15125730

IUPACmethyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H18O3S/c1-23-21(22)14-16-8-5-6-13-20(16)25-19-12-7-11-18(15-19)24-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3
InChIKeyKEWBYHCHHLWVSD-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.35
Rot. Bonds6

About methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate

methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate (PubChem CID 15125730) has the molecular formula C21H18O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
PubChem CID15125730
Molecular FormulaC21H18O3S
Molecular Weight350.44 g/mol
Exact Mass350.10
IUPAC Namemethyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
SMILESCOC(=O)Cc1ccccc1Sc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H18O3S/c1-23-21(22)14-16-8-5-6-13-20(16)25-19-12-7-11-18(15-19)24-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3
InChIKeyKEWBYHCHHLWVSD-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetic acid
CID 15125729
methyl 2-[2-(4-hydroxyphenyl)sulfanylphenyl]acetate
CID 18365028
methyl 2-(5-acetyl-2-phenylsulfanylphenyl)acetate
CID 86050884
2-[2-[3-(3-chloropropoxy)phenyl]sulfanylphenyl]acetic acid
CID 54067504
methyl 2-(2-phenylsulfanyl-5-propanoylphenyl)acetate
CID 14279620
2-[3-(2-methoxy-2-oxoethyl)-4-phenylsulfanylphenyl]propanoic acid
CID 54171220
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
2-[2-(3-methoxyphenyl)sulfanylphenyl]ethanamine
CID 55239501
N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63805075
methyl 2-[5-(1-cyanoethyl)-2-phenylsulfanylphenyl]acetate
CID 86031473
methyl 2-[2-[3-[3-(trifluoromethyl)phenoxy]phenoxy]phenyl]acetate
CID 151514749

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate?
The IUPAC name of methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate (CID 15125730) is methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate is COC(=O)Cc1ccccc1Sc1cccc(Oc2ccccc2)c1.
What is the InChIKey of methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate?
The InChIKey is KEWBYHCHHLWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O3S/c1-23-21(22)14-16-8-5-6-13-20(16)25-19-12-7-11-18(15-19)24-17-9-3-2-4-10-17/h2-13,15H,14H2,1H3.
What are the key properties of methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate?
methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate has a molecular weight of 350.44 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate is sourced from PubChem (CID 15125730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).