2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid

C15H17BrO2S — CID 66142865

IUPAC2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2Br)CC2(CCCC2)C1
InChIInChI=1S/C15H17BrO2S/c16-11-5-1-2-6-12(11)19-15(13(17)18)9-14(10-15)7-3-4-8-14/h1-2,5-6H,3-4,7-10H2,(H,17,18)
InChIKeyQWIDJSRIMGLJOV-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.72
Rot. Bonds3

About 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid

2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid (PubChem CID 66142865) has the molecular formula C15H17BrO2S and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
PubChem CID66142865
Molecular FormulaC15H17BrO2S
Molecular Weight341.27 g/mol
Exact Mass340.01
IUPAC Name2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2Br)CC2(CCCC2)C1
InChIInChI=1S/C15H17BrO2S/c16-11-5-1-2-6-12(11)19-15(13(17)18)9-14(10-15)7-3-4-8-14/h1-2,5-6H,3-4,7-10H2,(H,17,18)
InChIKeyQWIDJSRIMGLJOV-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66142666
2-(2-chlorophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid
CID 66153314
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
1-(2-bromophenyl)sulfanyl-3-propylcyclobutane-1-carboxylic acid
CID 66142864
2-(2-bromophenyl)sulfanylspiro[3.3]heptane-2-carbonitrile
CID 66144808
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
2-(3-methylphenyl)sulfanylspiro[3.5]nonane-2-carboxylic acid
CID 66112160
1-(2-bromophenyl)sulfanylcyclohexane-1-carbonitrile
CID 66144223
2-[3-(2-bromophenyl)sulfanylazetidin-3-yl]acetic acid
CID 107141088
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61344749
2-(2-methylphenyl)spiro[3.6]decane-2-carboxylic acid
CID 65007655
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid?
The IUPAC name of 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid (CID 66142865) is 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid.
What is the SMILES notation for 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid?
The canonical SMILES for 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid is O=C(O)C1(Sc2ccccc2Br)CC2(CCCC2)C1.
What is the InChIKey of 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid?
The InChIKey is QWIDJSRIMGLJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2S/c16-11-5-1-2-6-12(11)19-15(13(17)18)9-14(10-15)7-3-4-8-14/h1-2,5-6H,3-4,7-10H2,(H,17,18).
What are the key properties of 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid?
2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid has a molecular weight of 341.27 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanylspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 66142865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).