O-methyl 2-phenoxyethanethioate

C9H10O2S — CID 154302065

IUPACO-methyl 2-phenoxyethanethioate
SMILESCOC(=S)COc1ccccc1
InChIInChI=1S/C9H10O2S/c1-10-9(12)7-11-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyLBUVCRMXUBCBGV-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.04
Rot. Bonds3

About O-methyl 2-phenoxyethanethioate

O-methyl 2-phenoxyethanethioate (PubChem CID 154302065) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is O-methyl 2-phenoxyethanethioate.

Molecular Properties

Compound NameO-methyl 2-phenoxyethanethioate
PubChem CID154302065
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC NameO-methyl 2-phenoxyethanethioate
SMILESCOC(=S)COc1ccccc1
InChIInChI=1S/C9H10O2S/c1-10-9(12)7-11-8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyLBUVCRMXUBCBGV-UHFFFAOYSA-N
XLogP2.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenoxy-2-sulfanylidenepropanoic acid
CID 54414786
N-(2-iodoethyl)-2-phenoxyethanethioamide
CID 86047546
N-(2-chloroethyl)-2-phenoxyethanethioamide
CID 86047540
chloromethane;2-phenoxyacetic acid
CID 157255542
methyl 2-phenoxyethaneperoxoate
CID 57363881
N-[4-(carbamothioylamino)phenyl]-2-phenoxyacetamide
CID 169359471
2-phenoxyacetic acid;titanium
CID 174896747
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940
potassium;hydride;2-phenoxyacetamide
CID 175513799
N-(2-amino-2-sulfanylideneethyl)-2-phenoxyacetamide
CID 61126897
N-(1-hydroxypropan-2-yl)-2-phenoxyacetamide
CID 43418917
2-phenoxy-N-propan-2-ylacetamide
CID 3614481

Frequently Asked Questions

What is the IUPAC name of O-methyl 2-phenoxyethanethioate?
The IUPAC name of O-methyl 2-phenoxyethanethioate (CID 154302065) is O-methyl 2-phenoxyethanethioate.
What is the SMILES notation for O-methyl 2-phenoxyethanethioate?
The canonical SMILES for O-methyl 2-phenoxyethanethioate is COC(=S)COc1ccccc1.
What is the InChIKey of O-methyl 2-phenoxyethanethioate?
The InChIKey is LBUVCRMXUBCBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S/c1-10-9(12)7-11-8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of O-methyl 2-phenoxyethanethioate?
O-methyl 2-phenoxyethanethioate has a molecular weight of 182.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-phenoxyethanethioate is sourced from PubChem (CID 154302065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).