lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate

C8H10BrLiO4S — CID 172858770

IUPAClithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate
SMILESO.O=C(O)[C@@H]1C[C@H]1c1ccc(Br)s1.[Li+].[OH-]
InChIInChI=1S/C8H7BrO2S.Li.2H2O/c9-7-2-1-6(12-7)4-3-5(4)8(10)11;;;/h1-2,4-5H,3H2,(H,10,11);;2*1H2/q;+1;;/p-1/t4-,5-;;;/m1.../s1
InChIKeyZBMCNDSJAONZNW-QTCPXKCSSA-M
MW289.08 g/mol
LogP-1.30
Rot. Bonds2

About lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate

lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate (PubChem CID 172858770) has the molecular formula C8H10BrLiO4S and a molecular weight of 289.08 g/mol. Its IUPAC name is lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate
PubChem CID172858770
Molecular FormulaC8H10BrLiO4S
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Namelithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate
SMILESO.O=C(O)[C@@H]1C[C@H]1c1ccc(Br)s1.[Li+].[OH-]
InChIInChI=1S/C8H7BrO2S.Li.2H2O/c9-7-2-1-6(12-7)4-3-5(4)8(10)11;;;/h1-2,4-5H,3H2,(H,10,11);;2*1H2/q;+1;;/p-1/t4-,5-;;;/m1.../s1
InChIKeyZBMCNDSJAONZNW-QTCPXKCSSA-M
XLogP-1.30
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate with MolForge

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Related Compounds

cis-(1R,2S)-2-[[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 146106667
cis-(1R,2S)-2-(5-acetylthiophen-2-yl)cyclopropane-1-carboxylic acid
CID 146201487
2-(4,5-dibromothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 102843259
trans-(1R,2R)-2-(4-bromothiophen-2-yl)cyclopropane-1-carboxylic acid
CID 96662930
[2-(5-bromothiophen-2-yl)cyclopropyl]-(cyclopropylmethyl)carbamic acid
CID 122636531
2-[4-(5-bromothiophen-2-yl)-2-oxoimidazolidin-1-yl]cyclopropane-1-carboxylic acid
CID 116979765
2-(5-bromothiophen-2-yl)cyclopropan-1-amine;hydrochloride
CID 118432686
2-[(5-bromothiophen-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927002
4-methyl-2-(5-methylthiophen-2-yl)cyclohexane-1-carboxylic acid
CID 81020785
3-(5-bromothiophen-2-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130488378
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686

Frequently Asked Questions

What is the IUPAC name of lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate (CID 172858770) is lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate is O.O=C(O)[C@@H]1C[C@H]1c1ccc(Br)s1.[Li+].[OH-].
What is the InChIKey of lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate?
The InChIKey is ZBMCNDSJAONZNW-QTCPXKCSSA-M. The full InChI is InChI=1S/C8H7BrO2S.Li.2H2O/c9-7-2-1-6(12-7)4-3-5(4)8(10)11;;;/h1-2,4-5H,3H2,(H,10,11);;2*1H2/q;+1;;/p-1/t4-,5-;;;/m1.../s1.
What are the key properties of lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate?
lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate has a molecular weight of 289.08 g/mol, XLogP of -1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;trans-(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropane-1-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 172858770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).