2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole

C14H16Cl2N2OS — CID 97218159

IUPAC2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc([C@@H](C)Sc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H16Cl2N2OS/c1-8(2)6-13-17-18-14(19-13)9(3)20-10-4-5-11(15)12(16)7-10/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1
InChIKeyYULHOVSTUZGHGT-SECBINFHSA-N
MW331.27 g/mol
LogP5.43
Rot. Bonds5

About 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole

2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole (PubChem CID 97218159) has the molecular formula C14H16Cl2N2OS and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
PubChem CID97218159
Molecular FormulaC14H16Cl2N2OS
Molecular Weight331.27 g/mol
Exact Mass330.04
IUPAC Name2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc([C@@H](C)Sc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H16Cl2N2OS/c1-8(2)6-13-17-18-14(19-13)9(3)20-10-4-5-11(15)12(16)7-10/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1
InChIKeyYULHOVSTUZGHGT-SECBINFHSA-N
XLogP5.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.27
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole (CID 97218159) is 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole is CC(C)Cc1nnc([C@@H](C)Sc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
The InChIKey is YULHOVSTUZGHGT-SECBINFHSA-N. The full InChI is InChI=1S/C14H16Cl2N2OS/c1-8(2)6-13-17-18-14(19-13)9(3)20-10-4-5-11(15)12(16)7-10/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole?
2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole has a molecular weight of 331.27 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dichlorophenyl)sulfanylethyl]-5-(2-methylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 97218159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).