5-bromo-2-cyclohexylsulfanylbenzoic acid

C13H15BrO2S — CID 114896238

IUPAC5-bromo-2-cyclohexylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1SC1CCCCC1
InChIInChI=1S/C13H15BrO2S/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeyWWXRPCHHCSAPTN-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.57
Rot. Bonds3

About 5-bromo-2-cyclohexylsulfanylbenzoic acid

5-bromo-2-cyclohexylsulfanylbenzoic acid (PubChem CID 114896238) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-bromo-2-cyclohexylsulfanylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-cyclohexylsulfanylbenzoic acid
PubChem CID114896238
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name5-bromo-2-cyclohexylsulfanylbenzoic acid
SMILESO=C(O)c1cc(Br)ccc1SC1CCCCC1
InChIInChI=1S/C13H15BrO2S/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16)
InChIKeyWWXRPCHHCSAPTN-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-bromo-2-cyclohexylsulfanylbenzaldehyde
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5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
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CID 45434105
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
1-bromo-4-cyclohexylsulfanylbenzene
CID 15728332
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cyclohexylsulfanylbenzoic acid?
The IUPAC name of 5-bromo-2-cyclohexylsulfanylbenzoic acid (CID 114896238) is 5-bromo-2-cyclohexylsulfanylbenzoic acid.
What is the SMILES notation for 5-bromo-2-cyclohexylsulfanylbenzoic acid?
The canonical SMILES for 5-bromo-2-cyclohexylsulfanylbenzoic acid is O=C(O)c1cc(Br)ccc1SC1CCCCC1.
What is the InChIKey of 5-bromo-2-cyclohexylsulfanylbenzoic acid?
The InChIKey is WWXRPCHHCSAPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,15,16).
What are the key properties of 5-bromo-2-cyclohexylsulfanylbenzoic acid?
5-bromo-2-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 5-bromo-2-cyclohexylsulfanylbenzoic acid is sourced from PubChem (CID 114896238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).