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

C12H16O3S — CID 115460884

IUPACmethyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSCCO
InChIInChI=1S/C12H16O3S/c1-15-12(14)8-10-4-2-3-5-11(10)9-16-7-6-13/h2-5,13H,6-9H2,1H3
InChIKeyGAWXPAINGKAACR-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.63
Rot. Bonds6

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

methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate (PubChem CID 115460884) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
PubChem CID115460884
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Namemethyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1CSCCO
InChIInChI=1S/C12H16O3S/c1-15-12(14)8-10-4-2-3-5-11(10)9-16-7-6-13/h2-5,13H,6-9H2,1H3
InChIKeyGAWXPAINGKAACR-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-[2-[[1-(2-hydroxyethyl)tetrazol-5-yl]sulfanylmethyl]phenyl]acetate
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methyl 2-[2-[(2-fluorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460832
methyl 2-[2-[(2-chlorophenyl)sulfanylmethyl]phenyl]acetate
CID 115460841
2-[(3-methoxy-3-oxopropyl)sulfanylmethyl]benzoic acid
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methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
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methyl 2-[2-[(2-methylsulfanylethylamino)methyl]phenyl]acetate
CID 115462010
methyl 2-[2-[(4-cyano-2-pyridinyl)sulfanylmethyl]phenyl]acetate
CID 103837436
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
2-(2-methoxy-2-oxoethyl)phenolate
CID 19356399
methyl 2-[2-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]acetate
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methyl 2-[2-[(2-amino-3-methylphenyl)sulfanylmethyl]phenyl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate (CID 115460884) is methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate is COC(=O)Cc1ccccc1CSCCO.
What is the InChIKey of methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate?
The InChIKey is GAWXPAINGKAACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-15-12(14)8-10-4-2-3-5-11(10)9-16-7-6-13/h2-5,13H,6-9H2,1H3.
What are the key properties of methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate?
methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate has a molecular weight of 240.32 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-hydroxyethylsulfanylmethyl)phenyl]acetate is sourced from PubChem (CID 115460884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).