2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid

C13H19BrO2S — CID 63402781

IUPAC2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-13(4-2,12(15)16)8-11-7-10(14)9-17-11/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyJBWIFUFYTIVNET-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.72
Rot. Bonds7

About 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid

2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid (PubChem CID 63402781) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
PubChem CID63402781
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(Cc1cc(Br)cs1)C(=O)O
InChIInChI=1S/C13H19BrO2S/c1-3-5-6-13(4-2,12(15)16)8-11-7-10(14)9-17-11/h7,9H,3-6,8H2,1-2H3,(H,15,16)
InChIKeyJBWIFUFYTIVNET-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-(1,3-thiazol-5-ylmethyl)hexanoic acid
CID 112641498
2-[(5-bromo-2-fluorophenyl)methyl]-2-ethylhexanoic acid
CID 63402487
2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;nickel
CID 174321081
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-ethyl-2-(furan-2-ylmethyl)hexanoic acid
CID 62998124
1-(4-bromothiophen-2-yl)hexan-2-one
CID 79404796
4-(4-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 82489193
2-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N-propan-2-ylhexan-1-amine
CID 63507912
2-butyl-2-ethylnonanoic acid
CID 57042574
2-[2-(4-bromophenoxy)ethyl]-2-ethylhexanoic acid
CID 63402865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid (CID 63402781) is 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid is CCCCC(CC)(Cc1cc(Br)cs1)C(=O)O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid?
The InChIKey is JBWIFUFYTIVNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-3-5-6-13(4-2,12(15)16)8-11-7-10(14)9-17-11/h7,9H,3-6,8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid?
2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid has a molecular weight of 319.26 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 63402781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).