3-(3-methylbutyl)thiophene-2-carboxylic acid

C10H14O2S — CID 141207026

IUPAC3-(3-methylbutyl)thiophene-2-carboxylic acid
SMILESCC(C)CCc1ccsc1C(=O)O
InChIInChI=1S/C10H14O2S/c1-7(2)3-4-8-5-6-13-9(8)10(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyNJJLRTSCXDOOFX-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.03
Rot. Bonds4

About 3-(3-methylbutyl)thiophene-2-carboxylic acid

3-(3-methylbutyl)thiophene-2-carboxylic acid (PubChem CID 141207026) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(3-methylbutyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutyl)thiophene-2-carboxylic acid
PubChem CID141207026
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3-(3-methylbutyl)thiophene-2-carboxylic acid
SMILESCC(C)CCc1ccsc1C(=O)O
InChIInChI=1S/C10H14O2S/c1-7(2)3-4-8-5-6-13-9(8)10(11)12/h5-7H,3-4H2,1-2H3,(H,11,12)
InChIKeyNJJLRTSCXDOOFX-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246483
3-(2-methylpropyl)thiophene-2-carboxylic acid;5-(2-methylpropyl)thiophene-2-carboxylic acid
CID 158345338
3-(2-phenylethyl)thiophene-2-carboxylic acid
CID 12703606
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 63640940
3-(3-hydroxybutan-2-ylsulfanylmethyl)thiophene-2-carboxylic acid
CID 107770142
3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[methyl-[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 113409388
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3-methylbutyl)thiophene-2-carboxylic acid (CID 141207026) is 3-(3-methylbutyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3-methylbutyl)thiophene-2-carboxylic acid is CC(C)CCc1ccsc1C(=O)O.
What is the InChIKey of 3-(3-methylbutyl)thiophene-2-carboxylic acid?
The InChIKey is NJJLRTSCXDOOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7(2)3-4-8-5-6-13-9(8)10(11)12/h5-7H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(3-methylbutyl)thiophene-2-carboxylic acid?
3-(3-methylbutyl)thiophene-2-carboxylic acid has a molecular weight of 198.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 141207026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).