methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one

C27H74N2O6S3 — CID 159268867

IUPACmethane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one
SMILESC.C.C.C.C.C.CC(C)=O.CC(C)=S.CNC.CNC(C)=O.COC.COC(C)=O.CSC.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS.C3H6O.C3H6S.C2H7N.C2H6O.C2H6S.6CH4/c1-3(5)4-2;2*1-3(4)5-2;2*1-3(2)4;3*1-3-2;;;;;;/h1-2H3,(H,4,5);2*1-2H3;2*1-2H3;3H,1-2H3;2*1-2H3;6*1H4
InChIKeyKXLLAAMNVLYZRT-UHFFFAOYSA-N
MW619.10 g/mol
LogP7.71
Rot. Bonds

About methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one

methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one (PubChem CID 159268867) has the molecular formula C27H74N2O6S3 and a molecular weight of 619.10 g/mol. Its IUPAC name is methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one.

Molecular Properties

Compound Namemethane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one
PubChem CID159268867
Molecular FormulaC27H74N2O6S3
Molecular Weight619.10 g/mol
Exact Mass618.47
IUPAC Namemethane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one
SMILESC.C.C.C.C.C.CC(C)=O.CC(C)=S.CNC.CNC(C)=O.COC.COC(C)=O.CSC.CSC(C)=O
InChIInChI=1S/C3H7NO.C3H6O2.C3H6OS.C3H6O.C3H6S.C2H7N.C2H6O.C2H6S.6CH4/c1-3(5)4-2;2*1-3(4)5-2;2*1-3(2)4;3*1-3-2;;;;;;/h1-2H3,(H,4,5);2*1-2H3;2*1-2H3;3H,1-2H3;2*1-2H3;6*1H4
InChIKeyKXLLAAMNVLYZRT-UHFFFAOYSA-N
XLogP7.71
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one?
The IUPAC name of methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one (CID 159268867) is methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one.
What is the SMILES notation for methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one?
The canonical SMILES for methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one is C.C.C.C.C.C.CC(C)=O.CC(C)=S.CNC.CNC(C)=O.COC.COC(C)=O.CSC.CSC(C)=O.
What is the InChIKey of methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one?
The InChIKey is KXLLAAMNVLYZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO.C3H6O2.C3H6OS.C3H6O.C3H6S.C2H7N.C2H6O.C2H6S.6CH4/c1-3(5)4-2;2*1-3(4)5-2;2*1-3(2)4;3*1-3-2;;;;;;/h1-2H3,(H,4,5);2*1-2H3;2*1-2H3;3H,1-2H3;2*1-2H3;6*1H4.
What are the key properties of methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one?
methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one has a molecular weight of 619.10 g/mol, XLogP of 7.71, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methoxymethane;N-methylacetamide;methyl acetate;S-methyl ethanethioate;N-methylmethanamine;methylsulfanylmethane;propane-2-thione;propan-2-one is sourced from PubChem (CID 159268867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).