[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane

C27H48O12S4 — CID 157184642

IUPAC[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
SMILESC.CCC(COC(C)=O)(COC(=O)CCS)COC(=O)CCS.CCC(COC(C)=O)(COC(=O)CS)COC(=O)CS
InChIInChI=1S/C14H24O6S2.C12H20O6S2.CH4/c1-3-14(8-18-11(2)15,9-19-12(16)4-6-21)10-20-13(17)5-7-22;1-3-12(6-16-9(2)13,7-17-10(14)4-19)8-18-11(15)5-20;/h21-22H,3-10H2,1-2H3;19-20H,3-8H2,1-2H3;1H4
InChIKeyAOZANEHDRJKXKL-UHFFFAOYSA-N
MW692.94 g/mol
LogP3.20
Rot. Bonds20

About [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane

[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane (PubChem CID 157184642) has the molecular formula C27H48O12S4 and a molecular weight of 692.94 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
PubChem CID157184642
Molecular FormulaC27H48O12S4
Molecular Weight692.94 g/mol
Exact Mass692.20
IUPAC Name[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
SMILESC.CCC(COC(C)=O)(COC(=O)CCS)COC(=O)CCS.CCC(COC(C)=O)(COC(=O)CS)COC(=O)CS
InChIInChI=1S/C14H24O6S2.C12H20O6S2.CH4/c1-3-14(8-18-11(2)15,9-19-12(16)4-6-21)10-20-13(17)5-7-22;1-3-12(6-16-9(2)13,7-17-10(14)4-19)8-18-11(15)5-20;/h21-22H,3-10H2,1-2H3;19-20H,3-8H2,1-2H3;1H4
InChIKeyAOZANEHDRJKXKL-UHFFFAOYSA-N
XLogP3.20
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.94
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
CID 123717356
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-[[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]methyl]propyl] 3-sulfanylpropanoate;[2-[(1-hydroxy-3-sulfanylpropoxy)methyl]-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159284377
2,2-bis[(2-methyl-3-sulfanylpropanoyl)oxymethyl]butyl 2-methyl-3-sulfanylpropanoate;[2-[2,2-bis[(2-sulfanylacetyl)oxymethyl]butoxymethyl]-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;2,2-bis[(2-sulfanylacetyl)oxymethyl]butyl 2-sulfanylacetate;[2-[2,2-bis(2-sulfanylpropanoyloxymethyl)butoxymethyl]-2-(2-sulfanylpropanoyloxymethyl)butyl] 2-sulfanylpropanoate;[2-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;2,2-bis(2-sulfanylpropanoyloxymethyl)butyl 2-sulfanylpropanoate
CID 162003986
[2-(acetyloxymethyl)-2-(nitrosomethyl)-3-[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propoxy]propyl] 3-sulfanylpropanoate
CID 118214442
[2,2-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600
zinc;3-oxo-3-[3-(3-sulfidopropanoyloxy)-2,2-bis(3-sulfidopropanoyloxymethyl)propoxy]propane-1-thiolate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 158456148
[2-[3-[2-[6-[2-[3-[2,2-bis(3-sulfanylpropanoyloxymethyl)butoxy]-3-oxopropyl]sulfanylethoxy]hexoxy]ethylsulfanyl]propanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 101353625
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane?
The IUPAC name of [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane (CID 157184642) is [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane.
What is the SMILES notation for [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane?
The canonical SMILES for [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane is C.CCC(COC(C)=O)(COC(=O)CCS)COC(=O)CCS.CCC(COC(C)=O)(COC(=O)CS)COC(=O)CS.
What is the InChIKey of [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane?
The InChIKey is AOZANEHDRJKXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S2.C12H20O6S2.CH4/c1-3-14(8-18-11(2)15,9-19-12(16)4-6-21)10-20-13(17)5-7-22;1-3-12(6-16-9(2)13,7-17-10(14)4-19)8-18-11(15)5-20;/h21-22H,3-10H2,1-2H3;19-20H,3-8H2,1-2H3;1H4.
What are the key properties of [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane?
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane has a molecular weight of 692.94 g/mol, XLogP of 3.20, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane is sourced from PubChem (CID 157184642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).