O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate

C19H20O2S4 — CID 578654

IUPACO-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(SC(=S)OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2S4/c1-3-20-17(22)24-19(25-18(23)21-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyLTMYFXACKZEONV-UHFFFAOYSA-N
MW408.64 g/mol
LogP6.00
Rot. Bonds6

About O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate

O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate (PubChem CID 578654) has the molecular formula C19H20O2S4 and a molecular weight of 408.64 g/mol. Its IUPAC name is O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate
PubChem CID578654
Molecular FormulaC19H20O2S4
Molecular Weight408.64 g/mol
Exact Mass408.03
IUPAC NameO-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate
SMILESCCOC(=S)SC(SC(=S)OCC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2S4/c1-3-20-17(22)24-19(25-18(23)21-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
InChIKeyLTMYFXACKZEONV-UHFFFAOYSA-N
XLogP6.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate (CID 578654) is O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate is CCOC(=S)SC(SC(=S)OCC)(c1ccccc1)c1ccccc1.
What is the InChIKey of O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate?
The InChIKey is LTMYFXACKZEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S4/c1-3-20-17(22)24-19(25-18(23)21-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3.
What are the key properties of O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate?
O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate has a molecular weight of 408.64 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [ethoxycarbothioylsulfanyl(diphenyl)methyl]sulfanylmethanethioate is sourced from PubChem (CID 578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).