S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate

C12H15ClOS2 — CID 102192236

IUPACS-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate
SMILESCCSC(=O)C(SCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS2/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyXYDYZUNAJJQITJ-UHFFFAOYSA-N
MW274.84 g/mol
LogP4.41
Rot. Bonds5

About S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate

S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate (PubChem CID 102192236) has the molecular formula C12H15ClOS2 and a molecular weight of 274.84 g/mol. Its IUPAC name is S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate.

Molecular Properties

Compound NameS-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate
PubChem CID102192236
Molecular FormulaC12H15ClOS2
Molecular Weight274.84 g/mol
Exact Mass274.03
IUPAC NameS-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate
SMILESCCSC(=O)C(SCC)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClOS2/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKeyXYDYZUNAJJQITJ-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.84
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis(4-chlorophenyl)methylsulfanyl]propan-2-one
CID 22049857
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
2-[(1S)-1-(4-chlorophenyl)propyl]propanedioic acid
CID 902051
2-[1-(4-chlorophenyl)propyl]propanedioic acid
CID 3442135
2-[2-amino-1-(4-chlorophenyl)ethyl]sulfanyl-N-propylacetamide
CID 114233402
2-chloro-2-(4-chlorophenyl)-N,N-diethylacetamide
CID 62225355
2-[(4-chlorophenyl)-hydroxymethyl]butanoic acid
CID 62396823
1-chloro-4-ethylsulfanylbenzene
CID 5324154
2-(4-chlorophenyl)-2-(3,3,3-trifluoropropylsulfanyl)acetamide;molecular oxygen
CID 158822565

Frequently Asked Questions

What is the IUPAC name of S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate?
The IUPAC name of S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate (CID 102192236) is S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate.
What is the SMILES notation for S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate?
The canonical SMILES for S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate is CCSC(=O)C(SCC)c1ccc(Cl)cc1.
What is the InChIKey of S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate?
The InChIKey is XYDYZUNAJJQITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClOS2/c1-3-15-11(12(14)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3.
What are the key properties of S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate?
S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate has a molecular weight of 274.84 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-(4-chlorophenyl)-2-ethylsulfanylethanethioate is sourced from PubChem (CID 102192236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).