bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate

C27H48O12S5 — CID 160575600

IUPACbis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
SMILESC.CCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CCC(=O)OCCS)OCCS
InChIInChI=1S/C18H30O8S3.C8H14O4S2.CH4/c1-2-3-14(19)23-10-18(11-24-15(20)4-7-27,12-25-16(21)5-8-28)13-26-17(22)6-9-29;9-7(11-3-5-13)1-2-8(10)12-4-6-14;/h27-29H,2-13H2,1H3;13-14H,1-6H2;1H4
InChIKeyRBCLDJJVOSPRDK-UHFFFAOYSA-N
MW725.00 g/mol
LogP3.25
Rot. Bonds23

About bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate

bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate (PubChem CID 160575600) has the molecular formula C27H48O12S5 and a molecular weight of 725.00 g/mol. Its IUPAC name is bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate.

Molecular Properties

Compound Namebis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
PubChem CID160575600
Molecular FormulaC27H48O12S5
Molecular Weight725.00 g/mol
Exact Mass724.17
IUPAC Namebis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
SMILESC.CCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CCC(=O)OCCS)OCCS
InChIInChI=1S/C18H30O8S3.C8H14O4S2.CH4/c1-2-3-14(19)23-10-18(11-24-15(20)4-7-27,12-25-16(21)5-8-28)13-26-17(22)6-9-29;9-7(11-3-5-13)1-2-8(10)12-4-6-14;/h27-29H,2-13H2,1H3;13-14H,1-6H2;1H4
InChIKeyRBCLDJJVOSPRDK-UHFFFAOYSA-N
XLogP3.25
TPSA157.80 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.00
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate 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

[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-dimethyl-3-(3-sulfanylpropanoyloxy)propyl] 3-sulfanylpropanoate
CID 19743124
2-butanoyloxyethyl butanoate;methane
CID 161018761
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-(4-sulfanylbut-1-en-2-yloxymethyl)-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 88922889
methane;propyl butanoate
CID 157187060
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate;2-[2,4,6-trioxo-3,5-bis[2-(3-sulfanylpropanoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl 3-sulfanylpropanoate
CID 165041245
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
CID 135233988
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate?
The IUPAC name of bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate (CID 160575600) is bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate.
What is the SMILES notation for bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate?
The canonical SMILES for bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate is C.CCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS.O=C(CCC(=O)OCCS)OCCS.
What is the InChIKey of bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate?
The InChIKey is RBCLDJJVOSPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8S3.C8H14O4S2.CH4/c1-2-3-14(19)23-10-18(11-24-15(20)4-7-27,12-25-16(21)5-8-28)13-26-17(22)6-9-29;9-7(11-3-5-13)1-2-8(10)12-4-6-14;/h27-29H,2-13H2,1H3;13-14H,1-6H2;1H4.
What are the key properties of bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate?
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate has a molecular weight of 725.00 g/mol, XLogP of 3.25, 23 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate is sourced from PubChem (CID 160575600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).