6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile

C14H19BrN2OS — CID 106714904

IUPAC6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-14(2,10-16)7-3-4-8-19(18)13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyQNEPRCAGDNMFAC-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.86
Rot. Bonds6

About 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile

6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile (PubChem CID 106714904) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
PubChem CID106714904
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCS(=O)c1ccc(N)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-14(2,10-16)7-3-4-8-19(18)13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3
InChIKeyQNEPRCAGDNMFAC-UHFFFAOYSA-N
XLogP3.86
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile (CID 106714904) is 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCS(=O)c1ccc(N)cc1Br.
What is the InChIKey of 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile?
The InChIKey is QNEPRCAGDNMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(2,10-16)7-3-4-8-19(18)13-6-5-11(17)9-12(13)15/h5-6,9H,3-4,7-8,17H2,1-2H3.
What are the key properties of 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile?
6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile has a molecular weight of 343.29 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-2-bromophenyl)sulfinyl-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).