5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

C12H16BrNO3S — CID 24789351

IUPAC5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2
InChIKeyNTILXVDVIOHESN-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.00
Rot. Bonds2

About 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide

5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (PubChem CID 24789351) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.

Molecular Properties

Compound Name5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
PubChem CID24789351
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
SMILESO=S1(=O)CCOCCCN1Cc1ccccc1Br
InChIInChI=1S/C12H16BrNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2
InChIKeyNTILXVDVIOHESN-UHFFFAOYSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819023
5-[(2-Methylphenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24816456
5-Benzyl-1,4,5-oxathiazocane 4,4-dioxide
CID 24816470
5-[(3-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24819024
5-[(2-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 24789390
5-[(4-Fluorophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide
CID 25011627
Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
5-[(2-Bromophenyl)methyl]-6-ethyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011645
N-[(2-bromo-6-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 75497084
(2-Bromophenyl)methyl-ethyl-dimethylazanium;hexadecane-1-sulfonate
CID 22493032
(6S)-5-[(4-bromophenyl)methyl]-6-methyl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011336
(6S)-5-[(2-bromophenyl)methyl]-6-propan-2-yl-1,4,5-oxathiazepane 4,4-dioxide
CID 25011367

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The IUPAC name of 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide (CID 24789351) is 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide.
What is the SMILES notation for 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The canonical SMILES for 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is O=S1(=O)CCOCCCN1Cc1ccccc1Br.
What is the InChIKey of 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
The InChIKey is NTILXVDVIOHESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c13-12-5-2-1-4-11(12)10-14-6-3-7-17-8-9-18(14,15)16/h1-2,4-5H,3,6-10H2.
What are the key properties of 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide?
5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide has a molecular weight of 334.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)methyl]-1,4,5-oxathiazocane 4,4-dioxide is sourced from PubChem (CID 24789351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).