2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole

C7H12N2OS — CID 110656410

IUPAC2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCc1nnc(CSC(C)C)o1
InChIInChI=1S/C7H12N2OS/c1-5(2)11-4-7-9-8-6(3)10-7/h5H,4H2,1-3H3
InChIKeyDQSFDZMJLHIDPD-UHFFFAOYSA-N
MW172.25 g/mol
LogP2.02
Rot. Bonds3

About 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole

2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 110656410) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID110656410
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCc1nnc(CSC(C)C)o1
InChIInChI=1S/C7H12N2OS/c1-5(2)11-4-7-9-8-6(3)10-7/h5H,4H2,1-3H3
InChIKeyDQSFDZMJLHIDPD-UHFFFAOYSA-N
XLogP2.02
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 110656410) is 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole is Cc1nnc(CSC(C)C)o1.
What is the InChIKey of 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is DQSFDZMJLHIDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(2)11-4-7-9-8-6(3)10-7/h5H,4H2,1-3H3.
What are the key properties of 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 172.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(propan-2-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 110656410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).