methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate

C19H22O4S — CID 18357827

IUPACmethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
SMILESCOC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)=O
InChIInChI=1S/C19H22O4S/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(24(4)21)19(20)22-3/h5-11,18H,12H2,1-4H3
InChIKeyKHASYJGJRLMNNB-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.48
Rot. Bonds6

About methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate

methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate (PubChem CID 18357827) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
PubChem CID18357827
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Namemethyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
SMILESCOC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)=O
InChIInChI=1S/C19H22O4S/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(24(4)21)19(20)22-3/h5-11,18H,12H2,1-4H3
InChIKeyKHASYJGJRLMNNB-UHFFFAOYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
CID 18357810
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 139703547
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methylbutanamide
CID 18357808
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-hydroxy-N-methylpropanamide
CID 67121861
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
CID 139703544
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-[2-[2-[(2,5-dimethylphenoxy)methyl]phenoxy]phenyl]-2-methoxy-N-methylacetamide
CID 175139513
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-oxoacetate
CID 11141051
2-[[2-(dibutoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069190
methyl (Z)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]but-2-enoate
CID 11758709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate?
The IUPAC name of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate (CID 18357827) is methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate.
What is the SMILES notation for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate?
The canonical SMILES for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate is COC(=O)C(c1ccccc1COc1cc(C)ccc1C)S(C)=O.
What is the InChIKey of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate?
The InChIKey is KHASYJGJRLMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(24(4)21)19(20)22-3/h5-11,18H,12H2,1-4H3.
What are the key properties of methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate?
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate has a molecular weight of 346.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate is sourced from PubChem (CID 18357827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).