3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

C14H15BrN2O3S2 — CID 42893870

IUPAC3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3ccccc3Br)o2)C1
InChIInChI=1S/C14H15BrN2O3S2/c15-12-4-2-1-3-11(12)8-21-14-17-16-13(20-14)7-10-5-6-22(18,19)9-10/h1-4,10H,5-9H2
InChIKeyHVKJVJVSACEYTD-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.10
Rot. Bonds5

About 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide

3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (PubChem CID 42893870) has the molecular formula C14H15BrN2O3S2 and a molecular weight of 403.32 g/mol. Its IUPAC name is 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
PubChem CID42893870
Molecular FormulaC14H15BrN2O3S2
Molecular Weight403.32 g/mol
Exact Mass401.97
IUPAC Name3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(Cc2nnc(SCc3ccccc3Br)o2)C1
InChIInChI=1S/C14H15BrN2O3S2/c15-12-4-2-1-3-11(12)8-21-14-17-16-13(20-14)7-10-5-6-22(18,19)9-10/h1-4,10H,5-9H2
InChIKeyHVKJVJVSACEYTD-UHFFFAOYSA-N
XLogP3.10
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3R)-3-[[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30348895
3-[[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60603594
3-[[5-(phenanthridin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626526
(3R)-3-[[5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 9379393
3-[[5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 46626575
3-[[5-[[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 60541225
3-[[5-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015554
(3S)-3-[(5-prop-2-ynylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]thiolane 1,1-dioxide
CID 9379388
3-[[5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 43015514
(3S)-3-[[5-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 30218032
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437
4-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-ethyl-7-hydroxychromen-2-one
CID 55424796

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide (CID 42893870) is 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is O=S1(=O)CCC(Cc2nnc(SCc3ccccc3Br)o2)C1.
What is the InChIKey of 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
The InChIKey is HVKJVJVSACEYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S2/c15-12-4-2-1-3-11(12)8-21-14-17-16-13(20-14)7-10-5-6-22(18,19)9-10/h1-4,10H,5-9H2.
What are the key properties of 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide?
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide has a molecular weight of 403.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 42893870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).