sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole

C44H43N6NaO8S2 — CID 159491352

IUPACsodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole
SMILESC1CCOC1.CS(=O)(=O)c1nnc(-c2ccccc2)o1.CSc1nnc(-c2ccccc2)o1.[Na+].[O-]Cc1ccccc1.c1ccc(COc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C15H12N2O2.C9H8N2O3S.C9H8N2OS.C7H7O.C4H8O.Na/c1-3-7-12(8-4-1)11-18-15-17-16-14(19-15)13-9-5-2-6-10-13;1-15(12,13)9-11-10-8(14-9)7-5-3-2-4-6-7;1-13-9-11-10-8(12-9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h1-10H,11H2;2-6H,1H3;2-6H,1H3;1-5H,6H2;1-4H2;/q;;;-1;;+1
InChIKeyLYFQKYZLMKMCQH-UHFFFAOYSA-N
MW870.99 g/mol
LogP5.26
Rot. Bonds9

About sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole

sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole (PubChem CID 159491352) has the molecular formula C44H43N6NaO8S2 and a molecular weight of 870.99 g/mol. Its IUPAC name is sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole.

Molecular Properties

Compound Namesodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole
PubChem CID159491352
Molecular FormulaC44H43N6NaO8S2
Molecular Weight870.99 g/mol
Exact Mass870.25
IUPAC Namesodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole
SMILESC1CCOC1.CS(=O)(=O)c1nnc(-c2ccccc2)o1.CSc1nnc(-c2ccccc2)o1.[Na+].[O-]Cc1ccccc1.c1ccc(COc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C15H12N2O2.C9H8N2O3S.C9H8N2OS.C7H7O.C4H8O.Na/c1-3-7-12(8-4-1)11-18-15-17-16-14(19-15)13-9-5-2-6-10-13;1-15(12,13)9-11-10-8(14-9)7-5-3-2-4-6-7;1-13-9-11-10-8(12-9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h1-10H,11H2;2-6H,1H3;2-6H,1H3;1-5H,6H2;1-4H2;/q;;;-1;;+1
InChIKeyLYFQKYZLMKMCQH-UHFFFAOYSA-N
XLogP5.26
TPSA192.42 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.99
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole with MolForge

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Related Compounds

2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole
CID 4739110
2-(2-methylsulfonylethylsulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 47096897
[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]methanethiol
CID 170081196
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
2-(benzyldisulfanyl)-5-phenyl-1,3,4-oxadiazole
CID 155545609
2-(4-methylphenyl)-5-[[4-[4-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
CID 138670553
2-(oxiran-2-ylmethoxy)-5-phenyl-1,3,4-oxadiazole
CID 54351767
2-[(1,5-dimethylpyrazol-4-yl)methoxy]-5-phenyl-1,3,4-oxadiazole
CID 84589251
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
N-[2-(4-tert-butyl-2,6-dimethylphenyl)ethyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxy]acetamide
CID 52576893
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
1-ethyl-N,N-dimethyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)oxymethyl]benzimidazole-5-sulfonamide
CID 55601783

Frequently Asked Questions

What is the IUPAC name of sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole?
The IUPAC name of sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole (CID 159491352) is sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole.
What is the SMILES notation for sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole?
The canonical SMILES for sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole is C1CCOC1.CS(=O)(=O)c1nnc(-c2ccccc2)o1.CSc1nnc(-c2ccccc2)o1.[Na+].[O-]Cc1ccccc1.c1ccc(COc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole?
The InChIKey is LYFQKYZLMKMCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C9H8N2O3S.C9H8N2OS.C7H7O.C4H8O.Na/c1-3-7-12(8-4-1)11-18-15-17-16-14(19-15)13-9-5-2-6-10-13;1-15(12,13)9-11-10-8(14-9)7-5-3-2-4-6-7;1-13-9-11-10-8(12-9)7-5-3-2-4-6-7;8-6-7-4-2-1-3-5-7;1-2-4-5-3-1;/h1-10H,11H2;2-6H,1H3;2-6H,1H3;1-5H,6H2;1-4H2;/q;;;-1;;+1.
What are the key properties of sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole?
sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole has a molecular weight of 870.99 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methylsulfanyl-5-phenyl-1,3,4-oxadiazole;2-methylsulfonyl-5-phenyl-1,3,4-oxadiazole;oxolane;phenylmethanolate;2-phenyl-5-phenylmethoxy-1,3,4-oxadiazole is sourced from PubChem (CID 159491352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).