2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole

C9H14N6O2S2 — CID 13142193

IUPAC2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SC(C)CCS(=O)c2nnnn2C)o1
InChIInChI=1S/C9H14N6O2S2/c1-6(18-9-12-10-7(2)17-9)4-5-19(16)8-11-13-14-15(8)3/h6H,4-5H2,1-3H3
InChIKeyPHAFQTLFVCLIPW-UHFFFAOYSA-N
MW302.39 g/mol
LogP0.58
Rot. Bonds6

About 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole

2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole (PubChem CID 13142193) has the molecular formula C9H14N6O2S2 and a molecular weight of 302.39 g/mol. Its IUPAC name is 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole
PubChem CID13142193
Molecular FormulaC9H14N6O2S2
Molecular Weight302.39 g/mol
Exact Mass302.06
IUPAC Name2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole
SMILESCc1nnc(SC(C)CCS(=O)c2nnnn2C)o1
InChIInChI=1S/C9H14N6O2S2/c1-6(18-9-12-10-7(2)17-9)4-5-19(16)8-11-13-14-15(8)3/h6H,4-5H2,1-3H3
InChIKeyPHAFQTLFVCLIPW-UHFFFAOYSA-N
XLogP0.58
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole (CID 13142193) is 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole is Cc1nnc(SC(C)CCS(=O)c2nnnn2C)o1.
What is the InChIKey of 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PHAFQTLFVCLIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O2S2/c1-6(18-9-12-10-7(2)17-9)4-5-19(16)8-11-13-14-15(8)3/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole?
2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 302.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-(1-methyltetrazol-5-yl)sulfinylbutan-2-ylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 13142193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).