[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate

C19H26O5S2 — CID 87843001

IUPAC[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(OC)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26O5S2/c1-6-23-18(25)26-16(24-17(21)19(2,3)4)12-11-15(20)13-7-9-14(22-5)10-8-13/h7-10,16H,6,11-12H2,1-5H3
InChIKeyACZCLEVWENRWAL-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.63
Rot. Bonds8

About [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate

[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 87843001) has the molecular formula C19H26O5S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID87843001
Molecular FormulaC19H26O5S2
Molecular Weight398.55 g/mol
Exact Mass398.12
IUPAC Name[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate
SMILESCCOC(=S)SC(CCC(=O)c1ccc(OC)cc1)OC(=O)C(C)(C)C
InChIInChI=1S/C19H26O5S2/c1-6-23-18(25)26-16(24-17(21)19(2,3)4)12-11-15(20)13-7-9-14(22-5)10-8-13/h7-10,16H,6,11-12H2,1-5H3
InChIKeyACZCLEVWENRWAL-UHFFFAOYSA-N
XLogP4.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate (CID 87843001) is [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is CCOC(=S)SC(CCC(=O)c1ccc(OC)cc1)OC(=O)C(C)(C)C.
What is the InChIKey of [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is ACZCLEVWENRWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O5S2/c1-6-23-18(25)26-16(24-17(21)19(2,3)4)12-11-15(20)13-7-9-14(22-5)10-8-13/h7-10,16H,6,11-12H2,1-5H3.
What are the key properties of [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate?
[1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 398.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxycarbothioylsulfanyl-4-(4-methoxyphenyl)-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87843001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).