methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate

C16H22O6S2 — CID 134949538

IUPACmethyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate
SMILESCOC(=O)CS(=O)Cc1cc(C)c(CS(=O)CC(=O)OC)cc1C
InChIInChI=1S/C16H22O6S2/c1-11-5-14(8-24(20)10-16(18)22-4)12(2)6-13(11)7-23(19)9-15(17)21-3/h5-6H,7-10H2,1-4H3
InChIKeyMSEURALSEBQORV-UHFFFAOYSA-N
MW374.48 g/mol
LogP1.15
Rot. Bonds8

About methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate

methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate (PubChem CID 134949538) has the molecular formula C16H22O6S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate
PubChem CID134949538
Molecular FormulaC16H22O6S2
Molecular Weight374.48 g/mol
Exact Mass374.09
IUPAC Namemethyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate
SMILESCOC(=O)CS(=O)Cc1cc(C)c(CS(=O)CC(=O)OC)cc1C
InChIInChI=1S/C16H22O6S2/c1-11-5-14(8-24(20)10-16(18)22-4)12(2)6-13(11)7-23(19)9-15(17)21-3/h5-6H,7-10H2,1-4H3
InChIKeyMSEURALSEBQORV-UHFFFAOYSA-N
XLogP1.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate?
The IUPAC name of methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate (CID 134949538) is methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate.
What is the SMILES notation for methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate?
The canonical SMILES for methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate is COC(=O)CS(=O)Cc1cc(C)c(CS(=O)CC(=O)OC)cc1C.
What is the InChIKey of methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate?
The InChIKey is MSEURALSEBQORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6S2/c1-11-5-14(8-24(20)10-16(18)22-4)12(2)6-13(11)7-23(19)9-15(17)21-3/h5-6H,7-10H2,1-4H3.
What are the key properties of methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate?
methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate has a molecular weight of 374.48 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-methoxy-2-oxoethyl)sulfinylmethyl]-2,5-dimethylphenyl]methylsulfinyl]acetate is sourced from PubChem (CID 134949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).