dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen

C18H42N2O9S2 — CID 159112701

IUPACdimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen
SMILESCNC(C)=O.CNC(C)=O.COC(=O)OC.COC(C)=O.CSC(C)=O.CSC(C)=O.[H][H].[H][H]
InChIInChI=1S/2C3H7NO.C3H6O3.C3H6O2.2C3H6OS.2H2/c2*1-3(5)4-2;1-5-3(4)6-2;3*1-3(4)5-2;;/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3;2*1H
InChIKeyKERUXRMPINRJAP-UHFFFAOYSA-N
MW494.67 g/mol
LogP2.37
Rot. Bonds

About dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen

dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen (PubChem CID 159112701) has the molecular formula C18H42N2O9S2 and a molecular weight of 494.67 g/mol. Its IUPAC name is dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen.

Molecular Properties

Compound Namedimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen
PubChem CID159112701
Molecular FormulaC18H42N2O9S2
Molecular Weight494.67 g/mol
Exact Mass494.23
IUPAC Namedimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen
SMILESCNC(C)=O.CNC(C)=O.COC(=O)OC.COC(C)=O.CSC(C)=O.CSC(C)=O.[H][H].[H][H]
InChIInChI=1S/2C3H7NO.C3H6O3.C3H6O2.2C3H6OS.2H2/c2*1-3(5)4-2;1-5-3(4)6-2;3*1-3(4)5-2;;/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3;2*1H
InChIKeyKERUXRMPINRJAP-UHFFFAOYSA-N
XLogP2.37
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen?
The IUPAC name of dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen (CID 159112701) is dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen.
What is the SMILES notation for dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen?
The canonical SMILES for dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen is CNC(C)=O.CNC(C)=O.COC(=O)OC.COC(C)=O.CSC(C)=O.CSC(C)=O.[H][H].[H][H].
What is the InChIKey of dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen?
The InChIKey is KERUXRMPINRJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO.C3H6O3.C3H6O2.2C3H6OS.2H2/c2*1-3(5)4-2;1-5-3(4)6-2;3*1-3(4)5-2;;/h2*1-2H3,(H,4,5);1-2H3;3*1-2H3;2*1H.
What are the key properties of dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen?
dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen has a molecular weight of 494.67 g/mol, XLogP of 2.37, 0 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl carbonate;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);molecular hydrogen is sourced from PubChem (CID 159112701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).