2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid

C13H15BrO2S — CID 67078059

IUPAC2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid
SMILESO=C(O)C(SC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2S/c14-10-7-5-9(6-8-10)12(13(15)16)17-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,15,16)
InChIKeyJMMYZXULWBGGJQ-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.25
Rot. Bonds4

About 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid

2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid (PubChem CID 67078059) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid
PubChem CID67078059
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid
SMILESO=C(O)C(SC1CCCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrO2S/c14-10-7-5-9(6-8-10)12(13(15)16)17-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,15,16)
InChIKeyJMMYZXULWBGGJQ-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-cyclopentylsulfanyl-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 124564880
2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
CID 67078615
(2R)-2-(3-cyanophenyl)-2-cyclopentylsulfanylacetic acid
CID 124564889
1-(4-bromophenyl)-2-cyclohexylsulfanylpropan-1-one
CID 60644033
2-(4-bromophenyl)-2-cyclohexylsulfanylethanamine
CID 55015755
5-bromo-2-cyclohexylsulfanylbenzoic acid
CID 114896238
1-bromo-4-[cyclopentyl(fluoro)methyl]benzene
CID 115047951
2-chloro-2-(4-cyclopentylsulfanylphenyl)acetic acid
CID 82488227
1-bromo-4-cyclopentylsulfanylbenzene
CID 15728319
2-cycloheptylsulfanylpropanoic acid
CID 82925938
1-bromo-4-cyclohexylsulfanylbenzene
CID 15728332
2-cyclopentylsulfanyl-2-(4-fluorophenyl)-N-pyridin-2-ylacetamide
CID 59097036

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid (CID 67078059) is 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid is O=C(O)C(SC1CCCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid?
The InChIKey is JMMYZXULWBGGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-10-7-5-9(6-8-10)12(13(15)16)17-11-3-1-2-4-11/h5-8,11-12H,1-4H2,(H,15,16).
What are the key properties of 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid?
2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid has a molecular weight of 315.23 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-cyclopentylsulfanylacetic acid is sourced from PubChem (CID 67078059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).