1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

C15H17ClN2O2S — CID 66154503

IUPAC1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)12(19)8-14-17-13(18-20-14)9-21-11-7-5-4-6-10(11)16/h4-7H,8-9H2,1-3H3
InChIKeyGEOBDJRZEATBJB-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.17
Rot. Bonds5

About 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one

1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (PubChem CID 66154503) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
PubChem CID66154503
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(CSc2ccccc2Cl)no1
InChIInChI=1S/C15H17ClN2O2S/c1-15(2,3)12(19)8-14-17-13(18-20-14)9-21-11-7-5-4-6-10(11)16/h4-7H,8-9H2,1-3H3
InChIKeyGEOBDJRZEATBJB-UHFFFAOYSA-N
XLogP4.17
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one with MolForge

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Related Compounds

3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 66152775
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 66153346
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79464180
1-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 63344871
1-cyclopropyl-2-[3-[(2-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66084832
2-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-ethylbutan-1-amine
CID 115430621
2-[[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66433459
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085218
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one (CID 66154503) is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1nc(CSc2ccccc2Cl)no1.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
The InChIKey is GEOBDJRZEATBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-15(2,3)12(19)8-14-17-13(18-20-14)9-21-11-7-5-4-6-10(11)16/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one?
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one has a molecular weight of 324.83 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 66154503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).