ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane

C15H25N3O3S — CID 90693620

IUPACethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
SMILESCC.CC.CSCc1nc(-c2ccccc2)no1.C[N+](=O)[O-]
InChIInChI=1S/C10H10N2OS.2C2H6.CH3NO2/c1-14-7-9-11-10(12-13-9)8-5-3-2-4-6-8;2*1-2;1-2(3)4/h2-6H,7H2,1H3;2*1-2H3;1H3
InChIKeyGHPYYWCIEZKZQJ-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.54
Rot. Bonds3

About ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane

ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane (PubChem CID 90693620) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane.

Molecular Properties

Compound Nameethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
PubChem CID90693620
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Nameethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
SMILESCC.CC.CSCc1nc(-c2ccccc2)no1.C[N+](=O)[O-]
InChIInChI=1S/C10H10N2OS.2C2H6.CH3NO2/c1-14-7-9-11-10(12-13-9)8-5-3-2-4-6-8;2*1-2;1-2(3)4/h2-6H,7H2,1H3;2*1-2H3;1H3
InChIKeyGHPYYWCIEZKZQJ-UHFFFAOYSA-N
XLogP4.54
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
5-[2-(3-nitropyrazol-1-yl)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 19324501
5-[(4-chlorophenyl)sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 27210901
2-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 174569483
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
3-(3-imidazo[1,2-b]pyridazin-2-ylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 42623250
2-[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65441527
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanesulfinate
CID 66972805
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanesulfonamide
CID 4976105
3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propane-1,2-diol
CID 79681915

Frequently Asked Questions

What is the IUPAC name of ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane?
The IUPAC name of ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane (CID 90693620) is ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane.
What is the SMILES notation for ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane?
The canonical SMILES for ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane is CC.CC.CSCc1nc(-c2ccccc2)no1.C[N+](=O)[O-].
What is the InChIKey of ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane?
The InChIKey is GHPYYWCIEZKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS.2C2H6.CH3NO2/c1-14-7-9-11-10(12-13-9)8-5-3-2-4-6-8;2*1-2;1-2(3)4/h2-6H,7H2,1H3;2*1-2H3;1H3.
What are the key properties of ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane?
ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane has a molecular weight of 327.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane is sourced from PubChem (CID 90693620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).