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

C14H12Cl2O4S2 — CID 88687748

IUPAC(Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
SMILESCCOC(=S)S/C(=C\C(=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)/b12-6-
InChIKeyOJWQSGNJNDQEQF-SDQBBNPISA-N
MW379.29 g/mol
LogP4.51
Rot. Bonds5

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

(Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid (PubChem CID 88687748) has the molecular formula C14H12Cl2O4S2 and a molecular weight of 379.29 g/mol. Its IUPAC name is (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
PubChem CID88687748
Molecular FormulaC14H12Cl2O4S2
Molecular Weight379.29 g/mol
Exact Mass377.96
IUPAC Name(Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
SMILESCCOC(=S)S/C(=C\C(=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)/b12-6-
InChIKeyOJWQSGNJNDQEQF-SDQBBNPISA-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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Related Compounds

4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid
CID 54154214
ethyl 3,4,5-trichlorobenzoate
CID 14692896
3,5-dichloro-4-ethoxycarbonylbenzoic acid
CID 71062898
O-ethyl (3,4,5-trichlorophenyl)sulfanylmethanethioate
CID 134176674
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
ethyl ethoxycarbothioylsulfanylformate;3-methylbenzene-1,2-diamine
CID 90659521
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
ethyl (3-chloro-4-iodophenyl)carbamothioylsulfanylformate
CID 3032739
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid (CID 88687748) is (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid is CCOC(=S)S/C(=C\C(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)O.
What is the InChIKey of (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
The InChIKey is OJWQSGNJNDQEQF-SDQBBNPISA-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)/b12-6-.
What are the key properties of (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid?
(Z)-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 (Z)-4-(3,5-dichloro-4-methylphenyl)-2-ethoxycarbothioylsulfanyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 88687748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).