methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate

C11H14O3S2 — CID 117399691

IUPACmethyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C11H14O3S2/c1-14-11(13)10(12)7-4-5-8(15-2)9(6-7)16-3/h4-6,10,12H,1-3H3
InChIKeyMKPUYTHEHRFERX-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.34
Rot. Bonds4

About methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate

methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate (PubChem CID 117399691) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
PubChem CID117399691
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Namemethyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1ccc(SC)c(SC)c1
InChIInChI=1S/C11H14O3S2/c1-14-11(13)10(12)7-4-5-8(15-2)9(6-7)16-3/h4-6,10,12H,1-3H3
InChIKeyMKPUYTHEHRFERX-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
methyl 2-hydroxy-2-(6-methylnaphthalen-2-yl)acetate
CID 70589990
methyl 2-(3-bromo-4-methoxyphenyl)-2-hydroxyacetate
CID 62214467
methyl 2-hydroxy-2-[4-(1-methoxyethyl)phenyl]acetate
CID 117321838
(2R)-2-(4-fluorophenyl)-2-hydroxyacetic acid;methyl 2-(4-fluorophenyl)-2-hydroxyacetate
CID 161223884
methyl 2-(4,5-dimethyl-2-methylsulfanylphenyl)-2-hydroxyacetate
CID 117353748
methyl 2-hydroxy-2-(3-methoxy-4-propan-2-ylphenyl)acetate
CID 117349069
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 2-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-hydroxyacetate
CID 117354900
methyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 54430210
methyl 2-[3-bromo-4-(dimethylamino)phenyl]-2-hydroxyacetate
CID 117464980
methyl 2-hydroxy-2-(4-methyl-3-methylsulfonylphenyl)acetate
CID 117399307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate (CID 117399691) is methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1ccc(SC)c(SC)c1.
What is the InChIKey of methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate?
The InChIKey is MKPUYTHEHRFERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-14-11(13)10(12)7-4-5-8(15-2)9(6-7)16-3/h4-6,10,12H,1-3H3.
What are the key properties of methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate?
methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate has a molecular weight of 258.36 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,4-bis(methylsulfanyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 117399691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).