2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole

C11H10N2O3S — CID 651773

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H10N2O3S/c1-17-11-13-12-10(16-11)5-7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3
InChIKeyNKSSDGLDLHUVEB-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.11
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 651773) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID651773
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C11H10N2O3S/c1-17-11-13-12-10(16-11)5-7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3
InChIKeyNKSSDGLDLHUVEB-UHFFFAOYSA-N
XLogP2.11
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1467855
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-{[5-(2H-1,3-Benzodioxol-5-YL)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamide
CID 1084439
1-(5-Benzo[1,3]dioxol-5-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-propan-2-one
CID 1084440
1-(5-Benzo[1,3]dioxol-5-ylmethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-propan-2-one
CID 1467856
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-(2-phenylethyl)propanamide
CID 24793106
2-[[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 1467857
2-[[5-(1,3-Benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3219520
(5-Benzo[1,3]dioxol-5-ylmethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetonitrile
CID 650267
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 2087647
2-(2H-1,3-benzodioxol-5-yl)-5-{[(4-methylphenyl)methyl]sulfanyl}-1,3,4-oxadiazole
CID 2564308

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole (CID 651773) is 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(Cc2ccc3c(c2)OCO3)o1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is NKSSDGLDLHUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c1-17-11-13-12-10(16-11)5-7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 250.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 651773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).