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

C12H13BrN2O2S — CID 54982906

IUPAC4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13BrN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2
InChIKeyIWNIFFJGJWVTBA-UHFFFAOYSA-N
MW329.22 g/mol
LogP2.33
Rot. Bonds2

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

4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile (PubChem CID 54982906) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
PubChem CID54982906
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile
SMILESN#CC1(Nc2cccc(Br)c2)CCS(=O)(=O)CC1
InChIInChI=1S/C12H13BrN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2
InChIKeyIWNIFFJGJWVTBA-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

4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863
4-(4-bromoanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982820
1-(3-bromoanilino)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64755334
1-(3-bromoanilino)-4-propylcyclohexane-1-carbonitrile
CID 63464918
1-(3-bromoanilino)-4-tert-butylcycloheptane-1-carbonitrile
CID 65089898
1-(3-bromoanilino)-4-ethylcycloheptane-1-carbonitrile
CID 65088440
4-(3-bromoanilino)-1-propylazepane-4-carbonitrile
CID 65075835
1-(3-bromoanilino)-2,3-dihydroindene-1-carbonitrile
CID 54887114
8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
3-(4-bromoanilino)-1,1-dioxothiane-3-carbonitrile
CID 63922864
3-(3-methoxyanilino)-1,1-dioxothiane-3-carbonitrile
CID 63923259
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile?
The IUPAC name of 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile (CID 54982906) is 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile.
What is the SMILES notation for 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile?
The canonical SMILES for 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile is N#CC1(Nc2cccc(Br)c2)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile?
The InChIKey is IWNIFFJGJWVTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c13-10-2-1-3-11(8-10)15-12(9-14)4-6-18(16,17)7-5-12/h1-3,8,15H,4-7H2.
What are the key properties of 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile?
4-(3-bromoanilino)-1,1-dioxothiane-4-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 4-(3-bromoanilino)-1,1-dioxothiane-4-carbonitrile is sourced from PubChem (CID 54982906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).