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

C13H18O3S — CID 115463243

IUPACmethyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
SMILESCCCS(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C13H18O3S/c1-3-8-17(15)10-12-7-5-4-6-11(12)9-13(14)16-2/h4-7H,3,8-10H2,1-2H3
InChIKeyVEVJZTQADPSFGM-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.06
Rot. Bonds6

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

methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate (PubChem CID 115463243) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
PubChem CID115463243
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
SMILESCCCS(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C13H18O3S/c1-3-8-17(15)10-12-7-5-4-6-11(12)9-13(14)16-2/h4-7H,3,8-10H2,1-2H3
InChIKeyVEVJZTQADPSFGM-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(2-methoxyethylsulfinylmethyl)phenyl]acetate
CID 113314708
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
CID 115463281
methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
CID 113314707
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 2-[2-(butylsulfonylmethyl)phenyl]acetate
CID 115461291
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
CID 115462370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate (CID 115463243) is methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate is CCCS(=O)Cc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate?
The InChIKey is VEVJZTQADPSFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-8-17(15)10-12-7-5-4-6-11(12)9-13(14)16-2/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate?
methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate has a molecular weight of 254.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate is sourced from PubChem (CID 115463243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).