3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid

C11H12O2S — CID 175363456

IUPAC3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid
SMILESCC(C)(C#Cc1cccs1)CC(=O)O
InChIInChI=1S/C11H12O2S/c1-11(2,8-10(12)13)6-5-9-4-3-7-14-9/h3-4,7H,8H2,1-2H3,(H,12,13)
InChIKeySZKXJCHMJITWER-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.60
Rot. Bonds2

About 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid

3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid (PubChem CID 175363456) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid
PubChem CID175363456
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid
SMILESCC(C)(C#Cc1cccs1)CC(=O)O
InChIInChI=1S/C11H12O2S/c1-11(2,8-10(12)13)6-5-9-4-3-7-14-9/h3-4,7H,8H2,1-2H3,(H,12,13)
InChIKeySZKXJCHMJITWER-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid?
The IUPAC name of 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid (CID 175363456) is 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid.
What is the SMILES notation for 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid?
The canonical SMILES for 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid is CC(C)(C#Cc1cccs1)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid?
The InChIKey is SZKXJCHMJITWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-11(2,8-10(12)13)6-5-9-4-3-7-14-9/h3-4,7H,8H2,1-2H3,(H,12,13).
What are the key properties of 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid?
3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid has a molecular weight of 208.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-thiophen-2-ylpent-4-ynoic acid is sourced from PubChem (CID 175363456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).