5-bromo-2-butylsulfanylbenzoic acid

C11H13BrO2S — CID 114896235

IUPAC5-bromo-2-butylsulfanylbenzoic acid
SMILESCCCCSc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyJPVNEWXZYRSIKE-UHFFFAOYSA-N
MW289.19 g/mol
LogP4.04
Rot. Bonds5

About 5-bromo-2-butylsulfanylbenzoic acid

5-bromo-2-butylsulfanylbenzoic acid (PubChem CID 114896235) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is 5-bromo-2-butylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-butylsulfanylbenzoic acid
PubChem CID114896235
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name5-bromo-2-butylsulfanylbenzoic acid
SMILESCCCCSc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H13BrO2S/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyJPVNEWXZYRSIKE-UHFFFAOYSA-N
XLogP4.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 54.04
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-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
5-bromo-2-[(1S)-1-hydroxypentyl]benzoic acid
CID 132525503
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
5-fluorosulfonyl-2-hexadecylsulfanylbenzoic acid
CID 3618475
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
5-bromo-2-nonoxybenzoic acid
CID 43129492
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-octylsulfanylaniline
CID 43306029

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butylsulfanylbenzoic acid?
The IUPAC name of 5-bromo-2-butylsulfanylbenzoic acid (CID 114896235) is 5-bromo-2-butylsulfanylbenzoic acid.
What is the SMILES notation for 5-bromo-2-butylsulfanylbenzoic acid?
The canonical SMILES for 5-bromo-2-butylsulfanylbenzoic acid is CCCCSc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-butylsulfanylbenzoic acid?
The InChIKey is JPVNEWXZYRSIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-2-3-6-15-10-5-4-8(12)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 5-bromo-2-butylsulfanylbenzoic acid?
5-bromo-2-butylsulfanylbenzoic acid has a molecular weight of 289.19 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butylsulfanylbenzoic acid is sourced from PubChem (CID 114896235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).