O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate

C20H25NO4S8 — CID 89003152

IUPACO-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(CSC(=S)OCC)c(CSC(=S)OCC)cc1CSC(=S)N=O
InChIInChI=1S/C20H25NO4S8/c1-4-23-18(27)31-10-14-8-16(12-33-20(29)25-6-3)15(11-32-19(28)24-5-2)7-13(14)9-30-17(26)21-22/h7-8H,4-6,9-12H2,1-3H3
InChIKeyMLAHPLCEXIZGRC-UHFFFAOYSA-N
MW599.96 g/mol
LogP7.63
Rot. Bonds11

About O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate

O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate (PubChem CID 89003152) has the molecular formula C20H25NO4S8 and a molecular weight of 599.96 g/mol. Its IUPAC name is O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate
PubChem CID89003152
Molecular FormulaC20H25NO4S8
Molecular Weight599.96 g/mol
Exact Mass598.95
IUPAC NameO-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(CSC(=S)OCC)c(CSC(=S)OCC)cc1CSC(=S)N=O
InChIInChI=1S/C20H25NO4S8/c1-4-23-18(27)31-10-14-8-16(12-33-20(29)25-6-3)15(11-32-19(28)24-5-2)7-13(14)9-30-17(26)21-22/h7-8H,4-6,9-12H2,1-3H3
InChIKeyMLAHPLCEXIZGRC-UHFFFAOYSA-N
XLogP7.63
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500599.96
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate with MolForge

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Related Compounds

O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
CID 101236467
[2,4,5-tris(ethanethioylsulfanylmethyl)phenyl]methyl ethanedithioate
CID 20732719
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
O-ethyl [3-(trifluoromethylsulfonylamino)phenyl]methylsulfanylmethanethioate
CID 147553161
CID 174427975
CID 174427975
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
CID 10848620
O-ethyl [2-(3-chlorophenyl)-2-oxoethyl]sulfanylmethanethioate
CID 162399422
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
ethoxycarbothioylsulfanylmethanesulfonate
CID 23517443
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 102507259
O-ethyl (2-benzamido-2-oxoethyl)sulfanylmethanethioate
CID 101207713
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate (CID 89003152) is O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate is CCOC(=S)SCc1cc(CSC(=S)OCC)c(CSC(=S)OCC)cc1CSC(=S)N=O.
What is the InChIKey of O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate?
The InChIKey is MLAHPLCEXIZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S8/c1-4-23-18(27)31-10-14-8-16(12-33-20(29)25-6-3)15(11-32-19(28)24-5-2)7-13(14)9-30-17(26)21-22/h7-8H,4-6,9-12H2,1-3H3.
What are the key properties of O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate?
O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate has a molecular weight of 599.96 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4,5-bis(ethoxycarbothioylsulfanylmethyl)-2-(oxocarbamothioylsulfanylmethyl)phenyl]methylsulfanylmethanethioate is sourced from PubChem (CID 89003152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).