2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid

C11H12BrClO3S — CID 102829020

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H12BrClO3S/c12-7-4-8(17-10(7)13)9(14)5-2-1-3-6(5)11(15)16/h4-6,9,14H,1-3H2,(H,15,16)
InChIKeyPQVDUFSMFLDLTL-UHFFFAOYSA-N
MW339.64 g/mol
LogP3.70
Rot. Bonds3

About 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid

2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid (PubChem CID 102829020) has the molecular formula C11H12BrClO3S and a molecular weight of 339.64 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
PubChem CID102829020
Molecular FormulaC11H12BrClO3S
Molecular Weight339.64 g/mol
Exact Mass337.94
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(O)c1cc(Br)c(Cl)s1
InChIInChI=1S/C11H12BrClO3S/c12-7-4-8(17-10(7)13)9(14)5-2-1-3-6(5)11(15)16/h4-6,9,14H,1-3H2,(H,15,16)
InChIKeyPQVDUFSMFLDLTL-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.64
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 102829017
2-[(4-bromo-5-chloro-2-fluorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 105399251
(4-bromo-5-chlorothiophen-2-yl)-(oxolan-2-yl)methanol
CID 102835045
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549
azepan-2-yl-(4-bromo-5-chlorothiophen-2-yl)methanol
CID 102830007
(4-bromo-5-chlorothiophen-2-yl)-(3-methylsulfonylcyclohexyl)methanol
CID 102830337
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
(4-bromo-5-chlorothiophen-2-yl)-(4-cyclopropyloxyphenyl)methanol
CID 102830279
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 102840978
3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
CID 102836229

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid (CID 102829020) is 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(O)c1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
The InChIKey is PQVDUFSMFLDLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO3S/c12-7-4-8(17-10(7)13)9(14)5-2-1-3-6(5)11(15)16/h4-6,9,14H,1-3H2,(H,15,16).
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid?
2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid has a molecular weight of 339.64 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 102829020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).