N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide

C12H18BrNOS — CID 134485258

IUPACN-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(Br)c(CC(C)(C)C)c1
InChIInChI=1S/C12H18BrNOS/c1-12(2,3)8-9-7-10(14-16(4)15)5-6-11(9)13/h5-7,14H,8H2,1-4H3
InChIKeyVGKSJLYZMUNATK-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.74
Rot. Bonds3

About N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide

N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide (PubChem CID 134485258) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide
PubChem CID134485258
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC NameN-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide
SMILESCS(=O)Nc1ccc(Br)c(CC(C)(C)C)c1
InChIInChI=1S/C12H18BrNOS/c1-12(2,3)8-9-7-10(14-16(4)15)5-6-11(9)13/h5-7,14H,8H2,1-4H3
InChIKeyVGKSJLYZMUNATK-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-bromo-4-chlorophenyl)methanesulfinamide
CID 130834465
CID 156844304
CID 156844304
N-(3-amino-4-bromophenyl)ethanesulfinamide
CID 130892447
1-bromo-2-ethyl-4-methylsulfinylbenzene
CID 123256476
N-(3-hydroxy-4-methylphenyl)methanesulfinamide
CID 131207586
N-(3-amino-4-methylphenyl)methanesulfinamide
CID 130920981
N-(2-bromo-5-chlorophenyl)methanesulfinamide
CID 130762687
N-(4-prop-1-ynylphenyl)methanesulfinamide
CID 143511299
2-ethyl-1-methyl-4-(sulfinatoamino)benzene
CID 156579228
4-bromo-3-[2-methyl-2-(methylamino)propyl]phenol
CID 83732596
2-ethyl-1-methyl-4-(sulfinoamino)benzene
CID 156579229
4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
CID 86787782

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide?
The IUPAC name of N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide (CID 134485258) is N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide?
The canonical SMILES for N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide is CS(=O)Nc1ccc(Br)c(CC(C)(C)C)c1.
What is the InChIKey of N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide?
The InChIKey is VGKSJLYZMUNATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-12(2,3)8-9-7-10(14-16(4)15)5-6-11(9)13/h5-7,14H,8H2,1-4H3.
What are the key properties of N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide?
N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide has a molecular weight of 304.25 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(2,2-dimethylpropyl)phenyl]methanesulfinamide is sourced from PubChem (CID 134485258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).