methyl 2-(4-sulfanylphenoxy)acetate

C9H10O3S — CID 20770833

IUPACmethyl 2-(4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1ccc(S)cc1
InChIInChI=1S/C9H10O3S/c1-11-9(10)6-12-7-2-4-8(13)5-3-7/h2-5,13H,6H2,1H3
InChIKeyOLWMUEMPOVOVLB-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-(4-sulfanylphenoxy)acetate

methyl 2-(4-sulfanylphenoxy)acetate (PubChem CID 20770833) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is methyl 2-(4-sulfanylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(4-sulfanylphenoxy)acetate
PubChem CID20770833
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Namemethyl 2-(4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1ccc(S)cc1
InChIInChI=1S/C9H10O3S/c1-11-9(10)6-12-7-2-4-8(13)5-3-7/h2-5,13H,6H2,1H3
InChIKeyOLWMUEMPOVOVLB-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-(3-chloro-4-sulfanylphenoxy)acetate
CID 57256589
(2-methoxy-2-oxoethyl) 2-(4-arsanylphenoxy)acetate
CID 173159456
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
[4-[4-(2-methoxy-2-oxoethoxy)phenyl]phenyl]azanium chloride
CID 68860648

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-sulfanylphenoxy)acetate?
The IUPAC name of methyl 2-(4-sulfanylphenoxy)acetate (CID 20770833) is methyl 2-(4-sulfanylphenoxy)acetate.
What is the SMILES notation for methyl 2-(4-sulfanylphenoxy)acetate?
The canonical SMILES for methyl 2-(4-sulfanylphenoxy)acetate is COC(=O)COc1ccc(S)cc1.
What is the InChIKey of methyl 2-(4-sulfanylphenoxy)acetate?
The InChIKey is OLWMUEMPOVOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-11-9(10)6-12-7-2-4-8(13)5-3-7/h2-5,13H,6H2,1H3.
What are the key properties of methyl 2-(4-sulfanylphenoxy)acetate?
methyl 2-(4-sulfanylphenoxy)acetate has a molecular weight of 198.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-sulfanylphenoxy)acetate is sourced from PubChem (CID 20770833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).