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

C14H18N2O4S — CID 111469888

IUPAC2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol
SMILESCc1ccc(-c2nnc(CS(=O)(=O)CC(C)CO)o2)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-3-5-12(6-4-10)14-16-15-13(20-14)9-21(18,19)8-11(2)7-17/h3-6,11,17H,7-9H2,1-2H3
InChIKeyQTOZSCCBLJMOES-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.59
Rot. Bonds6

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

2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol (PubChem CID 111469888) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol
PubChem CID111469888
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol
SMILESCc1ccc(-c2nnc(CS(=O)(=O)CC(C)CO)o2)cc1
InChIInChI=1S/C14H18N2O4S/c1-10-3-5-12(6-4-10)14-16-15-13(20-14)9-21(18,19)8-11(2)7-17/h3-6,11,17H,7-9H2,1-2H3
InChIKeyQTOZSCCBLJMOES-UHFFFAOYSA-N
XLogP1.59
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methylphenyl)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methanesulfonamide
CID 46933653
3-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66103847
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104448
3-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]butanoic acid
CID 43468492
N-[2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]ethanesulfonamide
CID 110321465
2-(4-methylphenyl)-5-nonyl-1,3,4-oxadiazole
CID 102384865
2-(benzenesulfonylmethyl)-5-phenyl-1,3,4-oxadiazole
CID 42632398
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]butan-2-amine
CID 66234832
3-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-2-methylpropanoic acid
CID 82135343
2-methyl-2-[methyl-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]amino]propan-1-ol
CID 115637974
1-(4-methylphenyl)-N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]methanesulfonamide
CID 110320905
1-(4-chlorophenyl)-N-[2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]methanesulfonamide
CID 110321497

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol?
The IUPAC name of 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol (CID 111469888) is 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol.
What is the SMILES notation for 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol?
The canonical SMILES for 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol is Cc1ccc(-c2nnc(CS(=O)(=O)CC(C)CO)o2)cc1.
What is the InChIKey of 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol?
The InChIKey is QTOZSCCBLJMOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-3-5-12(6-4-10)14-16-15-13(20-14)9-21(18,19)8-11(2)7-17/h3-6,11,17H,7-9H2,1-2H3.
What are the key properties of 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol?
2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol has a molecular weight of 310.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfonyl]propan-1-ol is sourced from PubChem (CID 111469888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).