N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide

C9H9N3O3S2 — CID 1132853

IUPACN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N3O3S2/c1-17(13,14)12-7-4-2-6(3-5-7)8-10-11-9(16)15-8/h2-5,12H,1H3,(H,11,16)
InChIKeyDHGOOCPNKFWIFL-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.77
Rot. Bonds3

About N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide

N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide (PubChem CID 1132853) has the molecular formula C9H9N3O3S2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide
PubChem CID1132853
Molecular FormulaC9H9N3O3S2
Molecular Weight271.32 g/mol
Exact Mass271.01
IUPAC NameN-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2n[nH]c(=S)o2)cc1
InChIInChI=1S/C9H9N3O3S2/c1-17(13,14)12-7-4-2-6(3-5-7)8-10-11-9(16)15-8/h2-5,12H,1H3,(H,11,16)
InChIKeyDHGOOCPNKFWIFL-UHFFFAOYSA-N
XLogP1.77
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CID 716470
5-(4-Aminophenyl)-1,3,4-oxadiazol-2-ol
CID 279630
5-(2-Aminophenyl)-1,3,4-oxadiazole-2(3H)-thione
CID 870908
5-(4-Nitro-phenyl)-(1,3,4)oxadiazole-2-thiol
CID 682050
5-(4-isothiocyanatophenyl)-3H-1,3,4-oxadiazole-2-thione
CID 3685066
4-(5-Imino-4,5-dihydro-1,3,4-oxadiazol-2-yl)aniline--hydrogen chloride (1/2)
CID 49753
5-(3-Isothiocyanatophenyl)-1,3,4-oxadiazole-2-thiol
CID 15273976
5-(4-(Dimethylamino)phenyl)-1,3,4-oxadiazole-2-thiol
CID 6502467
5-(3-Aminophenyl)-1,3,4-oxadiazole-2-thiol
CID 745315
5-[4-(methylamino)phenyl]-3H-1,3,4-oxadiazole-2-thione
CID 14454281
5-(4-aminophenyl)-3H-1,3,4-oxadiazol-2-one;ethane
CID 144087982
4-(2,3-Dihydro-1,3,4-oxadiazol-5-yl)aniline;ethane
CID 144087983

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide (CID 1132853) is N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2n[nH]c(=S)o2)cc1.
What is the InChIKey of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide?
The InChIKey is DHGOOCPNKFWIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S2/c1-17(13,14)12-7-4-2-6(3-5-7)8-10-11-9(16)15-8/h2-5,12H,1H3,(H,11,16).
What are the key properties of N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide?
N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide has a molecular weight of 271.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 1132853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).