dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol

C36H86O10S8 — CID 161028588

IUPACdimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol
SMILESCCC(=O)OC.CCC(=O)OC.CCC(=S)OC.CCCS.CCSC.CCSC.CCSC.COC(C)=S.COCOC.COCSC.COCSC
InChIInChI=1S/2C4H8O2.C4H8OS.C3H8O2.2C3H8OS.C3H6OS.4C3H8S/c2*1-3-4(5)6-2;1-3-4(6)5-2;3*1-4-3-5-2;1-3(5)4-2;3*1-3-4-2;1-2-3-4/h3*3H2,1-2H3;3*3H2,1-2H3;1-2H3;3*3H2,1-2H3;4H,2-3H2,1H3
InChIKeyTZHVPFXVYITXOA-UHFFFAOYSA-N
MW935.61 g/mol
LogP11.07
Rot. Bonds13

About dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol

dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol (PubChem CID 161028588) has the molecular formula C36H86O10S8 and a molecular weight of 935.61 g/mol. Its IUPAC name is dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol.

Molecular Properties

Compound Namedimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol
PubChem CID161028588
Molecular FormulaC36H86O10S8
Molecular Weight935.61 g/mol
Exact Mass934.40
IUPAC Namedimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol
SMILESCCC(=O)OC.CCC(=O)OC.CCC(=S)OC.CCCS.CCSC.CCSC.CCSC.COC(C)=S.COCOC.COCSC.COCSC
InChIInChI=1S/2C4H8O2.C4H8OS.C3H8O2.2C3H8OS.C3H6OS.4C3H8S/c2*1-3-4(5)6-2;1-3-4(6)5-2;3*1-4-3-5-2;1-3(5)4-2;3*1-3-4-2;1-2-3-4/h3*3H2,1-2H3;3*3H2,1-2H3;1-2H3;3*3H2,1-2H3;4H,2-3H2,1H3
InChIKeyTZHVPFXVYITXOA-UHFFFAOYSA-N
XLogP11.07
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.61
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol?
The IUPAC name of dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol (CID 161028588) is dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol.
What is the SMILES notation for dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol?
The canonical SMILES for dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol is CCC(=O)OC.CCC(=O)OC.CCC(=S)OC.CCCS.CCSC.CCSC.CCSC.COC(C)=S.COCOC.COCSC.COCSC.
What is the InChIKey of dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol?
The InChIKey is TZHVPFXVYITXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2.C4H8OS.C3H8O2.2C3H8OS.C3H6OS.4C3H8S/c2*1-3-4(5)6-2;1-3-4(6)5-2;3*1-4-3-5-2;1-3(5)4-2;3*1-3-4-2;1-2-3-4/h3*3H2,1-2H3;3*3H2,1-2H3;1-2H3;3*3H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol?
dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol has a molecular weight of 935.61 g/mol, XLogP of 11.07, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxymethane;methoxy(methylsulfanyl)methane;O-methyl ethanethioate;O-methyl propanethioate;methyl propanoate;methylsulfanylethane;propane-1-thiol is sourced from PubChem (CID 161028588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).