O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate

C11H11ClO2S2 — CID 162399422

IUPACO-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H11ClO2S2/c1-2-14-11(15)16-7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyODAMNKJNWIHPIW-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.58
Rot. Bonds4

About O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate

O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate (PubChem CID 162399422) has the molecular formula C11H11ClO2S2 and a molecular weight of 274.79 g/mol. Its IUPAC name is O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
PubChem CID162399422
Molecular FormulaC11H11ClO2S2
Molecular Weight274.79 g/mol
Exact Mass273.99
IUPAC NameO-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
SMILESCCOC(=S)SCC(=O)c1cccc(Cl)c1
InChIInChI=1S/C11H11ClO2S2/c1-2-14-11(15)16-7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKeyODAMNKJNWIHPIW-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 43218423
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
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diethyl 2-[(3-chlorophenyl)-phenylmethylidene]propanedioate
CID 11462500
ethyl N-[(3-chlorobenzoyl)amino]carbamate
CID 7979102
1-(3-chlorophenyl)-2-(2,5-dimethylphenyl)sulfanylethanone
CID 43413761
[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
CID 141034666
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate (CID 162399422) is O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate is CCOC(=S)SCC(=O)c1cccc(Cl)c1.
What is the InChIKey of O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate?
The InChIKey is ODAMNKJNWIHPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S2/c1-2-14-11(15)16-7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3.
What are the key properties of O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate?
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate has a molecular weight of 274.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate is sourced from PubChem (CID 162399422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).