1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid

C11H11BrO2S — CID 66142666

IUPAC1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2Br)CCC1
InChIInChI=1S/C11H11BrO2S/c12-8-4-1-2-5-9(8)15-11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyFMDZEFYMCDBSOP-UHFFFAOYSA-N
MW287.18 g/mol
LogP3.55
Rot. Bonds3

About 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid

1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 66142666) has the molecular formula C11H11BrO2S and a molecular weight of 287.18 g/mol. Its IUPAC name is 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID66142666
Molecular FormulaC11H11BrO2S
Molecular Weight287.18 g/mol
Exact Mass285.97
IUPAC Name1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2Br)CCC1
InChIInChI=1S/C11H11BrO2S/c12-8-4-1-2-5-9(8)15-11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyFMDZEFYMCDBSOP-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.18
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 66142666) is 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid is O=C(O)C1(Sc2ccccc2Br)CCC1.
What is the InChIKey of 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is FMDZEFYMCDBSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO2S/c12-8-4-1-2-5-9(8)15-11(10(13)14)6-3-7-11/h1-2,4-5H,3,6-7H2,(H,13,14).
What are the key properties of 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 287.18 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66142666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).