3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

C15H20N2O2S — CID 66087033

IUPAC3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCc1cccc(SCc2noc(CC(O)C(C)C)n2)c1
InChIInChI=1S/C15H20N2O2S/c1-10(2)13(18)8-15-16-14(17-19-15)9-20-12-6-4-5-11(3)7-12/h4-7,10,13,18H,8-9H2,1-3H3
InChIKeyUDAZOWARQSSZBG-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.23
Rot. Bonds6

About 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol

3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (PubChem CID 66087033) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
PubChem CID66087033
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
SMILESCc1cccc(SCc2noc(CC(O)C(C)C)n2)c1
InChIInChI=1S/C15H20N2O2S/c1-10(2)13(18)8-15-16-14(17-19-15)9-20-12-6-4-5-11(3)7-12/h4-7,10,13,18H,8-9H2,1-3H3
InChIKeyUDAZOWARQSSZBG-UHFFFAOYSA-N
XLogP3.23
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111954
N-ethyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66088002
N-ethyl-2-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 66111957
5-chloro-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66087015
2-methyl-4-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 66111371
3-[(3-methylphenyl)sulfanylmethyl]-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 66111569
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The IUPAC name of 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol (CID 66087033) is 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol.
What is the SMILES notation for 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The canonical SMILES for 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is Cc1cccc(SCc2noc(CC(O)C(C)C)n2)c1.
What is the InChIKey of 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
The InChIKey is UDAZOWARQSSZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-10(2)13(18)8-15-16-14(17-19-15)9-20-12-6-4-5-11(3)7-12/h4-7,10,13,18H,8-9H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol?
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol has a molecular weight of 292.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol is sourced from PubChem (CID 66087033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).