4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid

C13H18BrNO2S — CID 64710227

IUPAC4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2S/c1-9(8-13(2,15-3)12(16)17)18-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3,(H,16,17)
InChIKeyXFLGVRCGKQXNSS-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.38
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid

4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid (PubChem CID 64710227) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
PubChem CID64710227
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
SMILESCNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H18BrNO2S/c1-9(8-13(2,15-3)12(16)17)18-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3,(H,16,17)
InChIKeyXFLGVRCGKQXNSS-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanoic acid
CID 64710033
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
2-methyl-4-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanoic acid
CID 64711047
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 64705302
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
CID 64703368
2-methyl-2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoic acid
CID 64709549
2-methyl-2-(methylamino)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanoic acid
CID 106925200
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
4-(4-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64820388
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
2-methyl-2-(methylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
CID 64703304
N-[2-(4-bromophenyl)sulfanylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119782383

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid (CID 64710227) is 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid is CNC(C)(CC(C)Sc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
The InChIKey is XFLGVRCGKQXNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-9(8-13(2,15-3)12(16)17)18-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid?
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid has a molecular weight of 332.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 64710227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).