methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate

C14H20O4S — CID 115463281

IUPACmethyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
SMILESCOCCCS(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H20O4S/c1-17-8-5-9-19(16)11-13-7-4-3-6-12(13)10-14(15)18-2/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyGJPGFVSEPWCESK-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.69
Rot. Bonds8

About methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate

methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate (PubChem CID 115463281) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
PubChem CID115463281
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate
SMILESCOCCCS(=O)Cc1ccccc1CC(=O)OC
InChIInChI=1S/C14H20O4S/c1-17-8-5-9-19(16)11-13-7-4-3-6-12(13)10-14(15)18-2/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyGJPGFVSEPWCESK-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(2-methoxyethylsulfinylmethyl)phenyl]acetate
CID 113314708
methyl 2-[2-(propylsulfinylmethyl)phenyl]acetate
CID 115463243
methyl 2-[2-(2-methylpropylsulfinylmethyl)phenyl]acetate
CID 113314707
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
methyl 2-[2-[(2-fluorophenyl)sulfinylmethyl]phenyl]acetate
CID 115463232
2-(2-methoxyethylsulfinylmethyl)aniline
CID 61287219
N-[2-(aminomethyl)phenyl]-3-(3-methoxypropylsulfinyl)propanamide
CID 81332822
2-fluoro-3-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 107120039
methyl 2-(2-butylphenyl)acetate
CID 141125258
methyl 2-[2-[(3-bromophenyl)sulfinylmethyl]phenyl]acetate
CID 115463274
3-(3-methoxypropylsulfinylmethyl)-1-benzothiophene-2-carboxylic acid
CID 63858102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate (CID 115463281) is methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate is COCCCS(=O)Cc1ccccc1CC(=O)OC.
What is the InChIKey of methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate?
The InChIKey is GJPGFVSEPWCESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-17-8-5-9-19(16)11-13-7-4-3-6-12(13)10-14(15)18-2/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate?
methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate has a molecular weight of 284.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methoxypropylsulfinylmethyl)phenyl]acetate is sourced from PubChem (CID 115463281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).