3-bromo-4-cyclohexylsulfanylbenzoic acid

C13H15BrO2S — CID 82802072

IUPAC3-bromo-4-cyclohexylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC2CCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeyWALUSLDGEFXDLT-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.57
Rot. Bonds3

About 3-bromo-4-cyclohexylsulfanylbenzoic acid

3-bromo-4-cyclohexylsulfanylbenzoic acid (PubChem CID 82802072) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 3-bromo-4-cyclohexylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-bromo-4-cyclohexylsulfanylbenzoic acid
PubChem CID82802072
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name3-bromo-4-cyclohexylsulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC2CCCCC2)c(Br)c1
InChIInChI=1S/C13H15BrO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeyWALUSLDGEFXDLT-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-cyclopentylsulfanyl-3-nitrobenzoic acid
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(3-bromo-4-cyclohexylsulfanylphenyl)methanamine
CID 82809229
3-amino-4-cyclohexylsulfanylbenzamide
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3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
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2-cyclohexylsulfanyl-5-sulfamoylbenzoic acid
CID 60872682
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
1-(3-chloro-4-cyclohexylsulfanylphenyl)ethanone
CID 55223975
ethyl 2-(3-bromo-4-cyclopropylsulfanylphenyl)-2-oxoacetate
CID 59570898
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
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3-bromo-4-(3-methylbutan-2-ylsulfanyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-cyclohexylsulfanylbenzoic acid?
The IUPAC name of 3-bromo-4-cyclohexylsulfanylbenzoic acid (CID 82802072) is 3-bromo-4-cyclohexylsulfanylbenzoic acid.
What is the SMILES notation for 3-bromo-4-cyclohexylsulfanylbenzoic acid?
The canonical SMILES for 3-bromo-4-cyclohexylsulfanylbenzoic acid is O=C(O)c1ccc(SC2CCCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-cyclohexylsulfanylbenzoic acid?
The InChIKey is WALUSLDGEFXDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16).
What are the key properties of 3-bromo-4-cyclohexylsulfanylbenzoic acid?
3-bromo-4-cyclohexylsulfanylbenzoic acid has a molecular weight of 315.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-cyclohexylsulfanylbenzoic acid is sourced from PubChem (CID 82802072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).