1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol

C12H22N2O2S — CID 65141561

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(CSC(C)CC)no1
InChIInChI=1S/C12H22N2O2S/c1-4-6-10(15)7-12-13-11(14-16-12)8-17-9(3)5-2/h9-10,15H,4-8H2,1-3H3
InChIKeyRAGZKMTXZHOWLX-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.80
Rot. Bonds8

About 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (PubChem CID 65141561) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
PubChem CID65141561
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
SMILESCCCC(O)Cc1nc(CSC(C)CC)no1
InChIInChI=1S/C12H22N2O2S/c1-4-6-10(15)7-12-13-11(14-16-12)8-17-9(3)5-2/h9-10,15H,4-8H2,1-3H3
InChIKeyRAGZKMTXZHOWLX-UHFFFAOYSA-N
XLogP2.80
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65141559
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 65141155
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 65140997
4-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65141558
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 65141052
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butan-1-ol
CID 65419245
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]butan-1-amine
CID 66229523
6-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65137052
1-[3-(2,4-dimethylpentan-3-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 114282135
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65141201
1,1-difluoro-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65133379
1-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 55221760

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol (CID 65141561) is 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is CCCC(O)Cc1nc(CSC(C)CC)no1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
The InChIKey is RAGZKMTXZHOWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-6-10(15)7-12-13-11(14-16-12)8-17-9(3)5-2/h9-10,15H,4-8H2,1-3H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol?
1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol has a molecular weight of 258.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol is sourced from PubChem (CID 65141561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).