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

C19H42N2O9S2 — CID 157280191

IUPACethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate
SMILESCC.CNC(C)=O.CNC(C)=O.COC(=O)O.COC(C)=O.CSC(C)=O.CSC(C)=O
InChIInChI=1S/2C3H7NO.C3H6O2.2C3H6OS.C2H4O3.C2H6/c2*1-3(5)4-2;3*1-3(4)5-2;1-5-2(3)4;1-2/h2*1-2H3,(H,4,5);3*1-2H3;1H3,(H,3,4);1-2H3
InChIKeyAZONZLZXKRGLPO-UHFFFAOYSA-N
MW506.68 g/mol
LogP2.81
Rot. Bonds

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

ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate (PubChem CID 157280191) has the molecular formula C19H42N2O9S2 and a molecular weight of 506.68 g/mol. Its IUPAC name is ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate.

Molecular Properties

Compound Nameethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate
PubChem CID157280191
Molecular FormulaC19H42N2O9S2
Molecular Weight506.68 g/mol
Exact Mass506.23
IUPAC Nameethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate
SMILESCC.CNC(C)=O.CNC(C)=O.COC(=O)O.COC(C)=O.CSC(C)=O.CSC(C)=O
InChIInChI=1S/2C3H7NO.C3H6O2.2C3H6OS.C2H4O3.C2H6/c2*1-3(5)4-2;3*1-3(4)5-2;1-5-2(3)4;1-2/h2*1-2H3,(H,4,5);3*1-2H3;1H3,(H,3,4);1-2H3
InChIKeyAZONZLZXKRGLPO-UHFFFAOYSA-N
XLogP2.81
TPSA165.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate?
The IUPAC name of ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate (CID 157280191) is ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate.
What is the SMILES notation for ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate?
The canonical SMILES for ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate is CC.CNC(C)=O.CNC(C)=O.COC(=O)O.COC(C)=O.CSC(C)=O.CSC(C)=O.
What is the InChIKey of ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate?
The InChIKey is AZONZLZXKRGLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H7NO.C3H6O2.2C3H6OS.C2H4O3.C2H6/c2*1-3(5)4-2;3*1-3(4)5-2;1-5-2(3)4;1-2/h2*1-2H3,(H,4,5);3*1-2H3;1H3,(H,3,4);1-2H3.
What are the key properties of ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate?
ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate has a molecular weight of 506.68 g/mol, XLogP of 2.81, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(N-methylacetamide);methyl acetate;bis(S-methyl ethanethioate);methyl hydrogen carbonate is sourced from PubChem (CID 157280191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).