2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole

C10H15BrN2O2S — CID 65004949

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCC2(CBr)CCOCC2)o1
InChIInChI=1S/C10H15BrN2O2S/c1-8-12-13-9(15-8)16-7-10(6-11)2-4-14-5-3-10/h2-7H2,1H3
InChIKeyYLADSLZZWVSFGG-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.66
Rot. Bonds4

About 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole

2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 65004949) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole
PubChem CID65004949
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCC2(CBr)CCOCC2)o1
InChIInChI=1S/C10H15BrN2O2S/c1-8-12-13-9(15-8)16-7-10(6-11)2-4-14-5-3-10/h2-7H2,1H3
InChIKeyYLADSLZZWVSFGG-UHFFFAOYSA-N
XLogP2.66
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole (CID 65004949) is 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(SCC2(CBr)CCOCC2)o1.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is YLADSLZZWVSFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-8-12-13-9(15-8)16-7-10(6-11)2-4-14-5-3-10/h2-7H2,1H3.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 307.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methylsulfanyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 65004949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).