3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid

C13H17NO3S — CID 106708493

IUPAC3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid
SMILESCC(C)(C#N)CCCCOc1ccsc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-13(2,9-14)6-3-4-7-17-10-5-8-18-11(10)12(15)16/h5,8H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeySHVJXLZMDTVKNJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.55
Rot. Bonds7

About 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid

3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid (PubChem CID 106708493) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid
PubChem CID106708493
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid
SMILESCC(C)(C#N)CCCCOc1ccsc1C(=O)O
InChIInChI=1S/C13H17NO3S/c1-13(2,9-14)6-3-4-7-17-10-5-8-18-11(10)12(15)16/h5,8H,3-4,6-7H2,1-2H3,(H,15,16)
InChIKeySHVJXLZMDTVKNJ-UHFFFAOYSA-N
XLogP3.55
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,3,3-trifluoropropoxy)thiophene-2-carboxylic acid
CID 64553522
3-[2-[2-[2-[2-[2-(2-carboxythiophen-3-yl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]thiophene-2-carboxylic acid
CID 132917329
3-(3-methylbut-3-enoxy)thiophene-2-carboxylic acid
CID 114471319
3-but-3-ynoxythiophene-2-carboxylic acid
CID 63338399
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
3-(2-phenylethoxy)thiophene-2-carboxylic acid
CID 55203100
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
3-[2-(2,2,2-trifluoroethoxy)ethoxy]thiophene-2-carboxylic acid
CID 63336275
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
4-(5-cyano-5-methylhexoxy)-2-fluorobenzoic acid
CID 107675216
methyl 3-[8-(2-methoxycarbonylthiophen-3-yl)oxyoctoxy]thiophene-2-carboxylate
CID 11015443

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid?
The IUPAC name of 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid (CID 106708493) is 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid is CC(C)(C#N)CCCCOc1ccsc1C(=O)O.
What is the InChIKey of 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid?
The InChIKey is SHVJXLZMDTVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,9-14)6-3-4-7-17-10-5-8-18-11(10)12(15)16/h5,8H,3-4,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid?
3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-5-methylhexoxy)thiophene-2-carboxylic acid is sourced from PubChem (CID 106708493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).