2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid

C12H15NO2S — CID 141037350

IUPAC2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid
SMILESCC(C)C(CC(C#N)C(=O)O)c1cccs1
InChIInChI=1S/C12H15NO2S/c1-8(2)10(11-4-3-5-16-11)6-9(7-13)12(14)15/h3-5,8-10H,6H2,1-2H3,(H,14,15)
InChIKeyBXUCXVUFBHXTRL-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.10
Rot. Bonds5

About 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid

2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid (PubChem CID 141037350) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid.

Molecular Properties

Compound Name2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid
PubChem CID141037350
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid
SMILESCC(C)C(CC(C#N)C(=O)O)c1cccs1
InChIInChI=1S/C12H15NO2S/c1-8(2)10(11-4-3-5-16-11)6-9(7-13)12(14)15/h3-5,8-10H,6H2,1-2H3,(H,14,15)
InChIKeyBXUCXVUFBHXTRL-UHFFFAOYSA-N
XLogP3.10
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
CID 103244536
3-(3-methylbutan-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43727724
2-cyano-2-phenyl-N-(1-thiophen-2-ylethyl)acetamide
CID 55129156
2-cyano-N-thiophen-2-ylbutanamide
CID 115188104
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-[[phenyl(thiophen-2-yl)methyl]amino]propanoic acid
CID 66172307
3-(3-methylthiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 62502066
2-nitroso-2-thiophen-2-ylacetic acid
CID 54218516
2-thiophen-2-ylbutanoic acid;hydrochloride
CID 141021688
3-(3-chlorothiophen-2-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 80644592
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
(2S)-2-amino-3-thiophen-2-ylpentanedioic acid
CID 139509804

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid?
The IUPAC name of 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid (CID 141037350) is 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid.
What is the SMILES notation for 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid?
The canonical SMILES for 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid is CC(C)C(CC(C#N)C(=O)O)c1cccs1.
What is the InChIKey of 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid?
The InChIKey is BXUCXVUFBHXTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-8(2)10(11-4-3-5-16-11)6-9(7-13)12(14)15/h3-5,8-10H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid?
2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid has a molecular weight of 237.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-methyl-4-thiophen-2-ylhexanoic acid is sourced from PubChem (CID 141037350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).