[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate

C41H36O8S8 — CID 102283188

IUPAC[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
SMILESO=C(CSC(=S)c1ccccc1)OCC(COC(=O)CSC(=S)c1ccccc1)(COC(=O)CSC(=S)c1ccccc1)COC(=O)CSC(=S)c1ccccc1
InChIInChI=1S/C41H36O8S8/c42-33(21-54-37(50)29-13-5-1-6-14-29)46-25-41(26-47-34(43)22-55-38(51)30-15-7-2-8-16-30,27-48-35(44)23-56-39(52)31-17-9-3-10-18-31)28-49-36(45)24-57-40(53)32-19-11-4-12-20-32/h1-20H,21-28H2
InChIKeyLMLSBJGSOFJYNI-UHFFFAOYSA-N
MW913.27 g/mol
LogP8.58
Rot. Bonds20

About [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate

[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate (PubChem CID 102283188) has the molecular formula C41H36O8S8 and a molecular weight of 913.27 g/mol. Its IUPAC name is [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate.

Molecular Properties

Compound Name[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
PubChem CID102283188
Molecular FormulaC41H36O8S8
Molecular Weight913.27 g/mol
Exact Mass912.02
IUPAC Name[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate
SMILESO=C(CSC(=S)c1ccccc1)OCC(COC(=O)CSC(=S)c1ccccc1)(COC(=O)CSC(=S)c1ccccc1)COC(=O)CSC(=S)c1ccccc1
InChIInChI=1S/C41H36O8S8/c42-33(21-54-37(50)29-13-5-1-6-14-29)46-25-41(26-47-34(43)22-55-38(51)30-15-7-2-8-16-30,27-48-35(44)23-56-39(52)31-17-9-3-10-18-31)28-49-36(45)24-57-40(53)32-19-11-4-12-20-32/h1-20H,21-28H2
InChIKeyLMLSBJGSOFJYNI-UHFFFAOYSA-N
XLogP8.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.27
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate with MolForge

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Related Compounds

(3-amino-2,2-dimethyl-3-oxopropyl) benzenecarbodithioate
CID 87669715
2-(4-aminobenzenecarbothioyl)sulfanylacetic acid
CID 54194572
ethyl benzenecarbodithioate
CID 578579
[(Z)-2-chlorobut-2-enyl] benzenecarbodithioate
CID 146314677
[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
CID 176825376
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
2-phenylethyl benzenecarbodithioate
CID 23390622
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
2-benzoyloxyethyl benzoate;ethene
CID 67969171
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204
methyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 86274493
S-(benzenecarbonothioyl) ethanethioate
CID 12719718

Frequently Asked Questions

What is the IUPAC name of [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate?
The IUPAC name of [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate (CID 102283188) is [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate.
What is the SMILES notation for [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate?
The canonical SMILES for [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate is O=C(CSC(=S)c1ccccc1)OCC(COC(=O)CSC(=S)c1ccccc1)(COC(=O)CSC(=S)c1ccccc1)COC(=O)CSC(=S)c1ccccc1.
What is the InChIKey of [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate?
The InChIKey is LMLSBJGSOFJYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O8S8/c42-33(21-54-37(50)29-13-5-1-6-14-29)46-25-41(26-47-34(43)22-55-38(51)30-15-7-2-8-16-30,27-48-35(44)23-56-39(52)31-17-9-3-10-18-31)28-49-36(45)24-57-40(53)32-19-11-4-12-20-32/h1-20H,21-28H2.
What are the key properties of [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate?
[3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate has a molecular weight of 913.27 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(benzenecarbonothioylsulfanyl)acetyl]oxy-2,2-bis[[2-(benzenecarbonothioylsulfanyl)acetyl]oxymethyl]propyl] 2-(benzenecarbonothioylsulfanyl)acetate is sourced from PubChem (CID 102283188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).