3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C12H8BrF3N2O2S — CID 66055341

IUPAC3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc(CSc2ccc(Br)cc2)no1)C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-1-3-8(4-2-7)21-6-10-17-11(20-18-10)5-9(19)12(14,15)16/h1-4H,5-6H2
InChIKeyDJRVATWTCTUGCP-UHFFFAOYSA-N
MW381.17 g/mol
LogP3.80
Rot. Bonds5

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

3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 66055341) has the molecular formula C12H8BrF3N2O2S and a molecular weight of 381.17 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID66055341
Molecular FormulaC12H8BrF3N2O2S
Molecular Weight381.17 g/mol
Exact Mass379.94
IUPAC Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESO=C(Cc1nc(CSc2ccc(Br)cc2)no1)C(F)(F)F
InChIInChI=1S/C12H8BrF3N2O2S/c13-7-1-3-8(4-2-7)21-6-10-17-11(20-18-10)5-9(19)12(14,15)16/h1-4H,5-6H2
InChIKeyDJRVATWTCTUGCP-UHFFFAOYSA-N
XLogP3.80
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 66055341) is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is O=C(Cc1nc(CSc2ccc(Br)cc2)no1)C(F)(F)F.
What is the InChIKey of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is DJRVATWTCTUGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2O2S/c13-7-1-3-8(4-2-7)21-6-10-17-11(20-18-10)5-9(19)12(14,15)16/h1-4H,5-6H2.
What are the key properties of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 381.17 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 66055341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).