4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid

C14H12Cl2O4S2 — CID 54154214

IUPAC4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
SMILESCCOC(=S)SC(=CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H12Cl2O4S2/c1-3-20-14(21)22-12(13(18)19)6-11(17)8-4-9(15)7(2)10(16)5-8/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyOJWQSGNJNDQEQF-UHFFFAOYSA-N
MW379.29 g/mol
LogP4.51
Rot. Bonds5

About 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid

4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid (PubChem CID 54154214) has the molecular formula C14H12Cl2O4S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
PubChem CID54154214
Molecular FormulaC14H12Cl2O4S2
Molecular Weight379.29 g/mol
Exact Mass377.96
IUPAC Name4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
SMILESCCOC(=S)SC(=CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H12Cl2O4S2/c1-3-20-14(21)22-12(13(18)19)6-11(17)8-4-9(15)7(2)10(16)5-8/h4-6H,3H2,1-2H3,(H,18,19)
InChIKeyOJWQSGNJNDQEQF-UHFFFAOYSA-N
XLogP4.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid (CID 54154214) is 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid is CCOC(=S)SC(=CC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The InChIKey is OJWQSGNJNDQEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2O4S2/c1-3-20-14(21)22-12(13(18)19)6-11(17)8-4-9(15)7(2)10(16)5-8/h4-6H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid has a molecular weight of 379.29 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 54154214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).