methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate

C16H22O3S — CID 107777825

IUPACmethyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2c(C)cccc2C)CC1
InChIInChI=1S/C16H22O3S/c1-12-5-4-6-13(2)14(12)10-20(18)11-16(7-8-16)9-15(17)19-3/h4-6H,7-11H2,1-3H3
InChIKeyYCWKKYRNUJCVMC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate (PubChem CID 107777825) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
PubChem CID107777825
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Namemethyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2c(C)cccc2C)CC1
InChIInChI=1S/C16H22O3S/c1-12-5-4-6-13(2)14(12)10-20(18)11-16(7-8-16)9-15(17)19-3/h4-6H,7-11H2,1-3H3
InChIKeyYCWKKYRNUJCVMC-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate (CID 107777825) is methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)Cc2c(C)cccc2C)CC1.
What is the InChIKey of methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
The InChIKey is YCWKKYRNUJCVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3S/c1-12-5-4-6-13(2)14(12)10-20(18)11-16(7-8-16)9-15(17)19-3/h4-6H,7-11H2,1-3H3.
What are the key properties of methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate has a molecular weight of 294.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2,6-dimethylphenyl)methylsulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).