S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate

C18H18O2S2 — CID 171394306

IUPACS-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate
SMILESCCSC(=O)c1ccc(-c2ccc(C(=O)SCC)cc2)cc1
InChIInChI=1S/C18H18O2S2/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2/h5-12H,3-4H2,1-2H3
InChIKeyLTNJWJIZNFLHQB-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.14
Rot. Bonds5

About S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate

S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate (PubChem CID 171394306) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate
PubChem CID171394306
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC NameS-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate
SMILESCCSC(=O)c1ccc(-c2ccc(C(=O)SCC)cc2)cc1
InChIInChI=1S/C18H18O2S2/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2/h5-12H,3-4H2,1-2H3
InChIKeyLTNJWJIZNFLHQB-UHFFFAOYSA-N
XLogP5.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate?
The IUPAC name of S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate (CID 171394306) is S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate.
What is the SMILES notation for S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate?
The canonical SMILES for S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate is CCSC(=O)c1ccc(-c2ccc(C(=O)SCC)cc2)cc1.
What is the InChIKey of S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate?
The InChIKey is LTNJWJIZNFLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2/h5-12H,3-4H2,1-2H3.
What are the key properties of S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate?
S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate has a molecular weight of 330.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-(4-ethylsulfanylcarbonylphenyl)benzenecarbothioate is sourced from PubChem (CID 171394306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).