O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate

C12H14O3S2 — CID 10707192

IUPACO-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H14O3S2/c1-3-15-12(16)17-8-11(13)9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyKSWPZVIUUGDWGZ-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.93
Rot. Bonds5

About O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate (PubChem CID 10707192) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate
PubChem CID10707192
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC NameO-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H14O3S2/c1-3-15-12(16)17-8-11(13)9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKeyKSWPZVIUUGDWGZ-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate (CID 10707192) is O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)c1ccc(OC)cc1.
What is the InChIKey of O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is KSWPZVIUUGDWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-3-15-12(16)17-8-11(13)9-4-6-10(14-2)7-5-9/h4-7H,3,8H2,1-2H3.
What are the key properties of O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 270.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-(4-methoxyphenyl)-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 10707192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).