3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile

C12H13BrN2O2S — CID 63922864

IUPAC3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H13BrN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2
InChIKeyZSZFGXKRZZIKQI-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.33
Rot. Bonds2

About 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile

3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile (PubChem CID 63922864) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
PubChem CID63922864
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
SMILESN#CC1(Nc2ccc(Br)cc2)CCCS(=O)(=O)C1
InChIInChI=1S/C12H13BrN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2
InChIKeyZSZFGXKRZZIKQI-UHFFFAOYSA-N
XLogP2.33
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloroanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922863
4-(4-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982820
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
1-(4-bromoanilino)-3,3-dimethylcyclopentane-1-carbonitrile
CID 80706082
4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982906
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
CID 63923459
1-(4-bromoanilino)-4-ethylcyclohexane-1-carbonitrile
CID 54886374
3-(cyclopropylmethylamino)-1,1-dioxothiane-3-carbonitrile
CID 63922865
1-(4-methylsulfonylanilino)cyclohexane-1-carbonitrile
CID 126549254
1-benzyl-4-(4-bromoanilino)piperidine-4-carbonitrile
CID 13364137
4-(4-bromoanilino)-6,7-dihydro-5H-1-benzothiophene-4-carbonitrile
CID 62841455
N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 60655415

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile?
The IUPAC name of 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile (CID 63922864) is 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile.
What is the SMILES notation for 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile?
The canonical SMILES for 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile is N#CC1(Nc2ccc(Br)cc2)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile?
The InChIKey is ZSZFGXKRZZIKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-10-2-4-11(5-3-10)15-12(8-14)6-1-7-18(16,17)9-12/h2-5,15H,1,6-7,9H2.
What are the key properties of 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile?
3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile has a molecular weight of 329.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile is sourced from PubChem (CID 63922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).