5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

C9H17N2O3PS2 — CID 13248047

IUPAC5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCCSP(=O)(OCC)SCc1nc(C)no1
InChIInChI=1S/C9H17N2O3PS2/c1-4-6-16-15(12,13-5-2)17-7-9-10-8(3)11-14-9/h4-7H2,1-3H3
InChIKeyARTCKKHTPYRKCU-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.90
Rot. Bonds8

About 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole

5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 13248047) has the molecular formula C9H17N2O3PS2 and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
PubChem CID13248047
Molecular FormulaC9H17N2O3PS2
Molecular Weight296.35 g/mol
Exact Mass296.04
IUPAC Name5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole
SMILESCCCSP(=O)(OCC)SCc1nc(C)no1
InChIInChI=1S/C9H17N2O3PS2/c1-4-6-16-15(12,13-5-2)17-7-9-10-8(3)11-14-9/h4-7H2,1-3H3
InChIKeyARTCKKHTPYRKCU-UHFFFAOYSA-N
XLogP3.90
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-4-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
CID 57234855
N-[[3-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl-ethoxyphosphoryl]propan-2-amine
CID 2799067
3-methyl-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 130670162
3-methyl-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 131114260
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylbutanoate
CID 60561980
2-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butanoic acid
CID 43471079
2,4-diethoxy-6-[[methoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]pyrimidine
CID 23324668
N-methoxy-1-(3-methyl-1,2,4-oxadiazol-5-yl)methanamine
CID 82594465
(2S)-2-amino-3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443013
(2R)-2-amino-3-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106442211
N,N-diethyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 86982229
ethyl 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]tetrazole-5-carboxylate
CID 79317940

Frequently Asked Questions

What is the IUPAC name of 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole (CID 13248047) is 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is CCCSP(=O)(OCC)SCc1nc(C)no1.
What is the InChIKey of 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is ARTCKKHTPYRKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O3PS2/c1-4-6-16-15(12,13-5-2)17-7-9-10-8(3)11-14-9/h4-7H2,1-3H3.
What are the key properties of 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole?
5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 296.35 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethoxy(propylsulfanyl)phosphoryl]sulfanylmethyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 13248047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).