2-bromo-4-pentylsulfanylbenzoic acid

C12H15BrO2S — CID 107757912

IUPAC2-bromo-4-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-2-3-4-7-16-9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyPLGUAHCMXGZDIF-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.43
Rot. Bonds6

About 2-bromo-4-pentylsulfanylbenzoic acid

2-bromo-4-pentylsulfanylbenzoic acid (PubChem CID 107757912) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-bromo-4-pentylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-pentylsulfanylbenzoic acid
PubChem CID107757912
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Name2-bromo-4-pentylsulfanylbenzoic acid
SMILESCCCCCSc1ccc(C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrO2S/c1-2-3-4-7-16-9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKeyPLGUAHCMXGZDIF-UHFFFAOYSA-N
XLogP4.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
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

2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
2-bromo-4-pentylbenzoic acid
CID 15327817
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
4-[2-(3,4-dicarboxyphenyl)sulfanylethylsulfanyl]phthalic acid
CID 21273771
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
CID 107282634
5-bromo-2-butylsulfanylbenzoic acid
CID 114896235
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
3-pentylsulfanylpyridazine-4-carboxylic acid
CID 107757902
2-bromo-5-(3-pyrrolidin-1-ylpropylsulfanyl)benzoic acid
CID 113371481
2-bromo-4-propylsulfanylbenzenecarboximidamide
CID 107279933
2-bromo-4-(2,2-dimethylheptylamino)benzoic acid
CID 107282204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-pentylsulfanylbenzoic acid?
The IUPAC name of 2-bromo-4-pentylsulfanylbenzoic acid (CID 107757912) is 2-bromo-4-pentylsulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-4-pentylsulfanylbenzoic acid?
The canonical SMILES for 2-bromo-4-pentylsulfanylbenzoic acid is CCCCCSc1ccc(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-pentylsulfanylbenzoic acid?
The InChIKey is PLGUAHCMXGZDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-2-3-4-7-16-9-5-6-10(12(14)15)11(13)8-9/h5-6,8H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 2-bromo-4-pentylsulfanylbenzoic acid?
2-bromo-4-pentylsulfanylbenzoic acid has a molecular weight of 303.22 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 2-bromo-4-pentylsulfanylbenzoic acid is sourced from PubChem (CID 107757912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).