2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide

C8H11BrN2O3S — CID 115101040

IUPAC2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCNCCN1c1ccc(Br)o1
InChIInChI=1S/C8H11BrN2O3S/c9-7-1-2-8(14-7)11-5-3-10-4-6-15(11,12)13/h1-2,10H,3-6H2
InChIKeySPWHXDCIENTWLB-UHFFFAOYSA-N
MW295.16 g/mol
LogP0.78
Rot. Bonds1

About 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide

2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide (PubChem CID 115101040) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
PubChem CID115101040
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide
SMILESO=S1(=O)CCNCCN1c1ccc(Br)o1
InChIInChI=1S/C8H11BrN2O3S/c9-7-1-2-8(14-7)11-5-3-10-4-6-15(11,12)13/h1-2,10H,3-6H2
InChIKeySPWHXDCIENTWLB-UHFFFAOYSA-N
XLogP0.78
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromofuran-2-yl)-6-methyl-1,4-diazepan-5-one
CID 115100366
1-[(5-bromofuran-2-yl)methyl]piperazine
CID 43143137
2-[(5-bromofuran-2-yl)methyl]thiazetidine 1,1-dioxide
CID 131043114
4-(1,1-dioxo-1,2,5-thiadiazocan-2-yl)benzonitrile
CID 117015258
1-[2-(5-bromofuran-2-yl)prop-2-enyl]piperazine
CID 117269443
2-(2,3-dimethylphenyl)-1,2,6-thiadiazocane 1,1-dioxide
CID 117015173
(5-bromofuran-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462950
1-[(1S)-1-(5-bromofuran-2-yl)-4-methylpentyl]piperazine
CID 171309929
5-piperazin-1-ylfuran-2-carboxylic acid
CID 55210586
4-(5-bromofuran-2-yl)piperidine
CID 67469128
1-(5-bromofuran-2-yl)azetidin-3-ol
CID 172992364
1-[(S)-(5-bromofuran-2-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171273970

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The IUPAC name of 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide (CID 115101040) is 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide.
What is the SMILES notation for 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The canonical SMILES for 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide is O=S1(=O)CCNCCN1c1ccc(Br)o1.
What is the InChIKey of 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
The InChIKey is SPWHXDCIENTWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c9-7-1-2-8(14-7)11-5-3-10-4-6-15(11,12)13/h1-2,10H,3-6H2.
What are the key properties of 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide?
2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide has a molecular weight of 295.16 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromofuran-2-yl)-1,2,5-thiadiazepane 1,1-dioxide is sourced from PubChem (CID 115101040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).