methyl 2-(3-chloro-4-sulfanylphenoxy)acetate

C9H9ClO3S — CID 57256589

IUPACmethyl 2-(3-chloro-4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H9ClO3S/c1-12-9(11)5-13-6-2-3-8(14)7(10)4-6/h2-4,14H,5H2,1H3
InChIKeyBRTBNOHXPCEHCO-UHFFFAOYSA-N
MW232.69 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-(3-chloro-4-sulfanylphenoxy)acetate

methyl 2-(3-chloro-4-sulfanylphenoxy)acetate (PubChem CID 57256589) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-sulfanylphenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-sulfanylphenoxy)acetate
PubChem CID57256589
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Namemethyl 2-(3-chloro-4-sulfanylphenoxy)acetate
SMILESCOC(=O)COc1ccc(S)c(Cl)c1
InChIInChI=1S/C9H9ClO3S/c1-12-9(11)5-13-6-2-3-8(14)7(10)4-6/h2-4,14H,5H2,1H3
InChIKeyBRTBNOHXPCEHCO-UHFFFAOYSA-N
XLogP2.18
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.18
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-bromo-3-chlorophenoxy)acetate
CID 171692268
methyl 2-(3-chloro-4-fluorophenoxy)acetate
CID 43235932
methyl 2-[4-chloro-3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 5312098
methyl 2-(3-amino-4-chlorophenoxy)acetate
CID 66717604
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[(6-chloro-3-pyridinyl)oxy]acetate
CID 86099194
methyl 2-(7-methoxynaphthalen-2-yl)oxyacetate
CID 156858982
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-(6-chloro-1-hydroxypyridin-1-ium-3-yl)oxyacetate
CID 89038869

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-sulfanylphenoxy)acetate?
The IUPAC name of methyl 2-(3-chloro-4-sulfanylphenoxy)acetate (CID 57256589) is methyl 2-(3-chloro-4-sulfanylphenoxy)acetate.
What is the SMILES notation for methyl 2-(3-chloro-4-sulfanylphenoxy)acetate?
The canonical SMILES for methyl 2-(3-chloro-4-sulfanylphenoxy)acetate is COC(=O)COc1ccc(S)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-sulfanylphenoxy)acetate?
The InChIKey is BRTBNOHXPCEHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3S/c1-12-9(11)5-13-6-2-3-8(14)7(10)4-6/h2-4,14H,5H2,1H3.
What are the key properties of methyl 2-(3-chloro-4-sulfanylphenoxy)acetate?
methyl 2-(3-chloro-4-sulfanylphenoxy)acetate has a molecular weight of 232.69 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-sulfanylphenoxy)acetate is sourced from PubChem (CID 57256589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).