O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate

C16H22O4S4 — CID 101173799

IUPACO-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(OC)c(CSC(=S)OCC)cc1OC
InChIInChI=1S/C16H22O4S4/c1-5-19-15(21)23-9-11-7-14(18-4)12(8-13(11)17-3)10-24-16(22)20-6-2/h7-8H,5-6,9-10H2,1-4H3
InChIKeyVGRBVRXDFSTMJK-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.81
Rot. Bonds8

About O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate

O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate (PubChem CID 101173799) has the molecular formula C16H22O4S4 and a molecular weight of 406.62 g/mol. Its IUPAC name is O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
PubChem CID101173799
Molecular FormulaC16H22O4S4
Molecular Weight406.62 g/mol
Exact Mass406.04
IUPAC NameO-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate
SMILESCCOC(=S)SCc1cc(OC)c(CSC(=S)OCC)cc1OC
InChIInChI=1S/C16H22O4S4/c1-5-19-15(21)23-9-11-7-14(18-4)12(8-13(11)17-3)10-24-16(22)20-6-2/h7-8H,5-6,9-10H2,1-4H3
InChIKeyVGRBVRXDFSTMJK-UHFFFAOYSA-N
XLogP4.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

O-ethyl [5-methyl-2-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylsulfanylmethanethioate
CID 101236467
CID 174427975
CID 174427975
3-O-[[4-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 1-O-ethyl propanedioate
CID 11201129
ethyl 3-(2,4,5-trimethoxyphenyl)propanoate
CID 66702332
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380
(2,3-dimethoxy-5-sulfanylphenyl)methanol;O-ethyl [3-(hydroxymethyl)-4,5-dimethoxyphenyl]sulfanylmethanethioate
CID 158607964
1-O-[[4-[(2-bromo-3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5-dimethoxyphenyl]methyl] 3-O-ethyl 2-bromopropanedioate
CID 101230772
O-ethyl (3-methoxyphenyl)sulfanylmethanethioate
CID 86037588
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744
2,5-diethyl-4-methoxyphenol
CID 162375149
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
2-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]ethanamine
CID 43249544

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate?
The IUPAC name of O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate (CID 101173799) is O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate?
The canonical SMILES for O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate is CCOC(=S)SCc1cc(OC)c(CSC(=S)OCC)cc1OC.
What is the InChIKey of O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate?
The InChIKey is VGRBVRXDFSTMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S4/c1-5-19-15(21)23-9-11-7-14(18-4)12(8-13(11)17-3)10-24-16(22)20-6-2/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate?
O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate has a molecular weight of 406.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-(ethoxycarbothioylsulfanylmethyl)-2,5-dimethoxyphenyl]methylsulfanylmethanethioate is sourced from PubChem (CID 101173799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).