5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid

C13H17BrO2S — CID 65259979

IUPAC5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrO2S/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyHQCHJQOCHHTDAN-UHFFFAOYSA-N
MW317.25 g/mol
LogP4.43
Rot. Bonds6

About 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid

5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid (PubChem CID 65259979) has the molecular formula C13H17BrO2S and a molecular weight of 317.25 g/mol. Its IUPAC name is 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
PubChem CID65259979
Molecular FormulaC13H17BrO2S
Molecular Weight317.25 g/mol
Exact Mass316.01
IUPAC Name5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCSc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrO2S/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16)
InChIKeyHQCHJQOCHHTDAN-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281
5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
6-(3-bromophenyl)sulfanyl-2,2-dimethylhexanimidamide
CID 106712830
5-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)pentanamide
CID 62805542
5-(3-bromophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpentanamide
CID 62804810
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
2-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methoxy-2-methylpropanoic acid
CID 120531841
6-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64807356
2,2-dimethyl-5-pyridin-2-ylsulfanylpentanoic acid
CID 65259922
3-(3-bromophenyl)sulfanyl-2,2-dimethyl-N-[(1R)-1-phenylethyl]propanamide
CID 134120038

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid (CID 65259979) is 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid is CC(C)(CCCSc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid?
The InChIKey is HQCHJQOCHHTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2S/c1-13(2,12(15)16)7-4-8-17-11-6-3-5-10(14)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid?
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid has a molecular weight of 317.25 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid is sourced from PubChem (CID 65259979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).