O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate

C15H26O3S6 — CID 118674593

IUPACO-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate
SMILESCCC(COC(=S)CCS)(COC(=S)CCS)COC(=S)CCS
InChIInChI=1S/C15H26O3S6/c1-2-15(9-16-12(22)3-6-19,10-17-13(23)4-7-20)11-18-14(24)5-8-21/h19-21H,2-11H2,1H3
InChIKeyMUKRBTQCCMGYNH-UHFFFAOYSA-N
MW446.77 g/mol
LogP4.37
Rot. Bonds13

About O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate

O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate (PubChem CID 118674593) has the molecular formula C15H26O3S6 and a molecular weight of 446.77 g/mol. Its IUPAC name is O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate.

Molecular Properties

Compound NameO-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate
PubChem CID118674593
Molecular FormulaC15H26O3S6
Molecular Weight446.77 g/mol
Exact Mass446.02
IUPAC NameO-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate
SMILESCCC(COC(=S)CCS)(COC(=S)CCS)COC(=S)CCS
InChIInChI=1S/C15H26O3S6/c1-2-15(9-16-12(22)3-6-19,10-17-13(23)4-7-20)11-18-14(24)5-8-21/h19-21H,2-11H2,1H3
InChIKeyMUKRBTQCCMGYNH-UHFFFAOYSA-N
XLogP4.37
TPSA27.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
[2-(acetyloxymethyl)-2-[(2-sulfanylacetyl)oxymethyl]butyl] 2-sulfanylacetate;[2-(acetyloxymethyl)-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate;methane
CID 157184642
[2-(acetyloxymethyl)-2-(ethenoxymethyl)butyl] 3-sulfanylpropanoate
CID 123717356
[2-[3-[3-[2-(2-ethoxyethoxy)ethoxy]-3-oxopropyl]sulfanylpropanoyloxymethyl]-2-(3-sulfanylpropanoyloxymethyl)butyl] 3-sulfanylpropanoate
CID 58426016
[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
2,2-bis(cyclohexanecarbonyloxymethyl)butyl cyclohexanecarboxylate
CID 15607732
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
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
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798

Frequently Asked Questions

What is the IUPAC name of O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate?
The IUPAC name of O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate (CID 118674593) is O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate.
What is the SMILES notation for O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate?
The canonical SMILES for O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate is CCC(COC(=S)CCS)(COC(=S)CCS)COC(=S)CCS.
What is the InChIKey of O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate?
The InChIKey is MUKRBTQCCMGYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3S6/c1-2-15(9-16-12(22)3-6-19,10-17-13(23)4-7-20)11-18-14(24)5-8-21/h19-21H,2-11H2,1H3.
What are the key properties of O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate?
O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate has a molecular weight of 446.77 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2,2-bis(3-sulfanylpropanethioyloxymethyl)butyl] 3-sulfanylpropanethioate is sourced from PubChem (CID 118674593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).