methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate

C14H20O3S — CID 113314707

IUPACmethyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)CC(C)C
InChIInChI=1S/C14H20O3S/c1-11(2)9-18(16)10-13-7-5-4-6-12(13)8-14(15)17-3/h4-7,11H,8-10H2,1-3H3
InChIKeySNHSJZZOYQGWEL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.31
Rot. Bonds6

About methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate

methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate (PubChem CID 113314707) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
PubChem CID113314707
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CS(=O)CC(C)C
InChIInChI=1S/C14H20O3S/c1-11(2)9-18(16)10-13-7-5-4-6-12(13)8-14(15)17-3/h4-7,11H,8-10H2,1-3H3
InChIKeySNHSJZZOYQGWEL-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
CID 115463243
methyl 2-[2-(2-methoxyethylsulfinylmethyl)phenyl]acetate
CID 113314708
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
methyl 2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetate
CID 115462632
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
2-(2-methylpropylsulfinylmethyl)benzonitrile
CID 64689695
sodium 2-(2-methoxy-2-oxoethyl)phenolate
CID 162306929
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274
methyl 2-[2-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]acetate
CID 115461745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate (CID 113314707) is methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate is COC(=O)Cc1ccccc1CS(=O)CC(C)C.
What is the InChIKey of methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate?
The InChIKey is SNHSJZZOYQGWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-11(2)9-18(16)10-13-7-5-4-6-12(13)8-14(15)17-3/h4-7,11H,8-10H2,1-3H3.
What are the key properties of methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate?
methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate has a molecular weight of 268.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate is sourced from PubChem (CID 113314707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).