ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate

C11H11ClO3S2 — CID 10827391

IUPACethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
SMILESCCOC(=O)SSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S2/c1-2-15-11(14)17-16-7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyIHQMXRXKKDREIM-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.06
Rot. Bonds5

About ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate

ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate (PubChem CID 10827391) has the molecular formula C11H11ClO3S2 and a molecular weight of 290.79 g/mol. Its IUPAC name is ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate.

Molecular Properties

Compound Nameethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
PubChem CID10827391
Molecular FormulaC11H11ClO3S2
Molecular Weight290.79 g/mol
Exact Mass289.98
IUPAC Nameethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate
SMILESCCOC(=O)SSCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S2/c1-2-15-11(14)17-16-7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyIHQMXRXKKDREIM-UHFFFAOYSA-N
XLogP4.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetate
CID 14923350
ethyl N,N-bis(4-chlorophenyl)carbamate
CID 67612549
ethyl 4-[3-(4-chlorophenyl)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 2235088
[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
CID 154555757
3-[[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetyl]-methylamino]propanoic acid
CID 119362317
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
N-but-2-ynyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-N-methylacetamide
CID 167904904
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
1-(4-chlorophenyl)-2-(2-methylphenyl)sulfanylethanone
CID 51889916
N-(2-amino-2-ethylbutyl)-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylacetamide
CID 119641139
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254

Frequently Asked Questions

What is the IUPAC name of ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate?
The IUPAC name of ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate (CID 10827391) is ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate.
What is the SMILES notation for ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate?
The canonical SMILES for ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate is CCOC(=O)SSCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate?
The InChIKey is IHQMXRXKKDREIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S2/c1-2-15-11(14)17-16-7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate?
ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate has a molecular weight of 290.79 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [[2-(4-chlorophenyl)-2-oxoethyl]disulfanyl]formate is sourced from PubChem (CID 10827391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).