ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate

C12H13ClO2S2 — CID 14294107

IUPACethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
SMILESCCOC(=O)CSC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S2/c1-2-15-11(14)8-17-12(16)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyPWMIXWZMRYFSHP-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate

ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate (PubChem CID 14294107) has the molecular formula C12H13ClO2S2 and a molecular weight of 288.82 g/mol. Its IUPAC name is ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
PubChem CID14294107
Molecular FormulaC12H13ClO2S2
Molecular Weight288.82 g/mol
Exact Mass288.00
IUPAC Nameethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate
SMILESCCOC(=O)CSC(=S)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClO2S2/c1-2-15-11(14)8-17-12(16)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3
InChIKeyPWMIXWZMRYFSHP-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.51
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-(4-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294104
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
ethyl 2-[[(E)-(4-chlorophenyl)methylideneamino]carbamothioylsulfanyl]acetate
CID 139079808
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]-2-oxopropanoate
CID 165091165
ethyl 2-[[4-(4-chlorophenyl)phenyl]methylamino]acetate
CID 23033394
ethyl 3-[2-[(4-chlorophenyl)methylamino]phenyl]propanoate
CID 20516656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate (CID 14294107) is ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate is CCOC(=O)CSC(=S)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate?
The InChIKey is PWMIXWZMRYFSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2S2/c1-2-15-11(14)8-17-12(16)7-9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate?
ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate has a molecular weight of 288.82 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-chlorophenyl)ethanethioyl]sulfanylacetate is sourced from PubChem (CID 14294107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).