1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid

C12H13BrO2S — CID 61344749

IUPAC1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C12H13BrO2S/c13-9-3-5-10(6-4-9)16-12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyODCAXJLLCKNLMJ-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.94
Rot. Bonds3

About 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid

1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid (PubChem CID 61344749) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
PubChem CID61344749
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Name1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Sc2ccc(Br)cc2)CCCC1
InChIInChI=1S/C12H13BrO2S/c13-9-3-5-10(6-4-9)16-12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKeyODCAXJLLCKNLMJ-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 61343846
1-(4-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66040392
1-(4-cyanophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 165375548
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035058
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855429
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-(2-bromophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66142666
2-phenylsulfanylspiro[3.5]nonane-2-carboxylic acid
CID 65142377
1-(2-methylphenyl)sulfanylcycloheptane-1-carboxylic acid
CID 61344926
1-phenylsulfanylcyclopent-3-ene-1-carboxylic acid
CID 65353087
1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855436

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid (CID 61344749) is 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid is O=C(O)C1(Sc2ccc(Br)cc2)CCCC1.
What is the InChIKey of 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid?
The InChIKey is ODCAXJLLCKNLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c13-9-3-5-10(6-4-9)16-12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15).
What are the key properties of 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid?
1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid has a molecular weight of 301.20 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 61344749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).