1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid

C14H17BrO2S — CID 66142864

IUPAC1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(Sc2ccccc2Br)(C(=O)O)C1
InChIInChI=1S/C14H17BrO2S/c1-2-5-10-8-14(9-10,13(16)17)18-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyBXXRLMIKHXSHHY-UHFFFAOYSA-N
MW329.26 g/mol
LogP4.57
Rot. Bonds5

About 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid

1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid (PubChem CID 66142864) has the molecular formula C14H17BrO2S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid
PubChem CID66142864
Molecular FormulaC14H17BrO2S
Molecular Weight329.26 g/mol
Exact Mass328.01
IUPAC Name1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(Sc2ccccc2Br)(C(=O)O)C1
InChIInChI=1S/C14H17BrO2S/c1-2-5-10-8-14(9-10,13(16)17)18-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)
InChIKeyBXXRLMIKHXSHHY-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid (CID 66142864) is 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid is CCCC1CC(Sc2ccccc2Br)(C(=O)O)C1.
What is the InChIKey of 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid?
The InChIKey is BXXRLMIKHXSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2S/c1-2-5-10-8-14(9-10,13(16)17)18-12-7-4-3-6-11(12)15/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17).
What are the key properties of 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid?
1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid has a molecular weight of 329.26 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66142864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).