ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane

C21H34N2O4S — CID 142831241

IUPACethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane
SMILESCC.CCOc1ccccc1.CSC.Cc1ccc(O)cc1.O=CNNC=O
InChIInChI=1S/C8H10O.C7H8O.C2H4N2O2.C2H6S.C2H6/c1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;5-1-3-4-2-6;1-3-2;1-2/h3-7H,2H2,1H3;2-5,8H,1H3;1-2H,(H,3,5)(H,4,6);1-2H3;1-2H3
InChIKeyVLKXBHYZSMCOLO-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.18
Rot. Bonds5

About ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane

ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane (PubChem CID 142831241) has the molecular formula C21H34N2O4S and a molecular weight of 410.58 g/mol. Its IUPAC name is ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane.

Molecular Properties

Compound Nameethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane
PubChem CID142831241
Molecular FormulaC21H34N2O4S
Molecular Weight410.58 g/mol
Exact Mass410.22
IUPAC Nameethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane
SMILESCC.CCOc1ccccc1.CSC.Cc1ccc(O)cc1.O=CNNC=O
InChIInChI=1S/C8H10O.C7H8O.C2H4N2O2.C2H6S.C2H6/c1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;5-1-3-4-2-6;1-3-2;1-2/h3-7H,2H2,1H3;2-5,8H,1H3;1-2H,(H,3,5)(H,4,6);1-2H3;1-2H3
InChIKeyVLKXBHYZSMCOLO-UHFFFAOYSA-N
XLogP4.18
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-4-phenylbenzene;phenol
CID 174652155
anisole;2,5-dimethylphenol;ethoxybenzene;4-methylphenol;phenol;propan-2-one
CID 160758139
ethoxybenzene chloride
CID 21193593
1-(4-ethoxyphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 18428766
ethoxybenzene;molecular iodine
CID 67763605
ethane;ethoxybenzene;toluene;trifluoromethylbenzene
CID 178055102
anisole;4,5-dimethylfuran-2-carbaldehyde;ethane;1-ethoxy-4-methylbenzene
CID 142927251
ethoxybenzene;ethoxyethane
CID 67764259
4-ethoxyphenol isocyanate
CID 20557311
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028
2-chloroacetic acid;ethoxybenzene
CID 174963019
ethanol;4-methylphenol;propan-2-one;toluene
CID 175315882

Frequently Asked Questions

What is the IUPAC name of ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane?
The IUPAC name of ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane (CID 142831241) is ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane.
What is the SMILES notation for ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane?
The canonical SMILES for ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane is CC.CCOc1ccccc1.CSC.Cc1ccc(O)cc1.O=CNNC=O.
What is the InChIKey of ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane?
The InChIKey is VLKXBHYZSMCOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C7H8O.C2H4N2O2.C2H6S.C2H6/c1-2-9-8-6-4-3-5-7-8;1-6-2-4-7(8)5-3-6;5-1-3-4-2-6;1-3-2;1-2/h3-7H,2H2,1H3;2-5,8H,1H3;1-2H,(H,3,5)(H,4,6);1-2H3;1-2H3.
What are the key properties of ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane?
ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane has a molecular weight of 410.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethoxybenzene;N-formamidoformamide;4-methylphenol;methylsulfanylmethane is sourced from PubChem (CID 142831241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).