1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid

C12H16BrNO3S — CID 67025456

IUPAC1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid
SMILESCC(C)CC(C(N)=O)(c1cccc(Br)c1)S(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-8(2)7-12(11(14)15,18(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyUSOIBBDCISSHEV-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.40
Rot. Bonds5

About 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid

1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid (PubChem CID 67025456) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid.

Molecular Properties

Compound Name1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid
PubChem CID67025456
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Name1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid
SMILESCC(C)CC(C(N)=O)(c1cccc(Br)c1)S(=O)O
InChIInChI=1S/C12H16BrNO3S/c1-8(2)7-12(11(14)15,18(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyUSOIBBDCISSHEV-UHFFFAOYSA-N
XLogP2.40
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(1,1-difluoro-3-methylbutyl)benzene
CID 116993062
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
(R)-N-[(4S)-2-(3-bromophenyl)-4-hydroxypentan-2-yl]-2-methylpropane-2-sulfinamide
CID 91380408
2-(3-bromophenyl)-6-methylheptan-2-amine
CID 83158078
3-(3-bromophenyl)-3-methylbutan-2-amine
CID 83693037
(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
2-(3-bromoanilino)-4-methyl-2-(2-methylpropyl)pentanoic acid
CID 114868121

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid?
The IUPAC name of 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid (CID 67025456) is 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid.
What is the SMILES notation for 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid?
The canonical SMILES for 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid is CC(C)CC(C(N)=O)(c1cccc(Br)c1)S(=O)O.
What is the InChIKey of 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid?
The InChIKey is USOIBBDCISSHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-8(2)7-12(11(14)15,18(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid?
1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid has a molecular weight of 334.24 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-bromophenyl)-4-methyl-1-oxopentane-2-sulfinic acid is sourced from PubChem (CID 67025456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).