3-(5-methylthiophen-2-yl)hexanoic acid

C11H16O2S — CID 83957673

IUPAC3-(5-methylthiophen-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)s1
InChIInChI=1S/C11H16O2S/c1-3-4-9(7-11(12)13)10-6-5-8(2)14-10/h5-6,9H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyJWOBFVHECWOYMN-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.41
Rot. Bonds5

About 3-(5-methylthiophen-2-yl)hexanoic acid

3-(5-methylthiophen-2-yl)hexanoic acid (PubChem CID 83957673) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-(5-methylthiophen-2-yl)hexanoic acid.

Molecular Properties

Compound Name3-(5-methylthiophen-2-yl)hexanoic acid
PubChem CID83957673
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-(5-methylthiophen-2-yl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)s1
InChIInChI=1S/C11H16O2S/c1-3-4-9(7-11(12)13)10-6-5-8(2)14-10/h5-6,9H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyJWOBFVHECWOYMN-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)hexanoic acid
CID 23456891
(3S)-3-acetamido-3-(5-methylthiophen-2-yl)propanoic acid
CID 78947504
6-(5-methylthiophen-2-yl)octan-3-one
CID 83929256
2,2-bis(5-methylthiophen-2-yl)acetic acid
CID 6611979
3-(5-methylthiophen-2-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64527165
2-[[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 65223595
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
3-(5-methylthiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815942
3-thiophen-2-yloctanoic acid
CID 57187162
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
2-[2-(5-methylthiophen-2-yl)propanoylamino]acetic acid
CID 115729711

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylthiophen-2-yl)hexanoic acid?
The IUPAC name of 3-(5-methylthiophen-2-yl)hexanoic acid (CID 83957673) is 3-(5-methylthiophen-2-yl)hexanoic acid.
What is the SMILES notation for 3-(5-methylthiophen-2-yl)hexanoic acid?
The canonical SMILES for 3-(5-methylthiophen-2-yl)hexanoic acid is CCCC(CC(=O)O)c1ccc(C)s1.
What is the InChIKey of 3-(5-methylthiophen-2-yl)hexanoic acid?
The InChIKey is JWOBFVHECWOYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-4-9(7-11(12)13)10-6-5-8(2)14-10/h5-6,9H,3-4,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(5-methylthiophen-2-yl)hexanoic acid?
3-(5-methylthiophen-2-yl)hexanoic acid has a molecular weight of 212.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylthiophen-2-yl)hexanoic acid is sourced from PubChem (CID 83957673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).