4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid

C11H16O2S2 — CID 79149069

IUPAC4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C11H16O2S2/c1-11(2,3)4-5-14-8-6-9(10(12)13)15-7-8/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyVQBXYDMPWZNOFI-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.97
Rot. Bonds4

About 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid

4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid (PubChem CID 79149069) has the molecular formula C11H16O2S2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
PubChem CID79149069
Molecular FormulaC11H16O2S2
Molecular Weight244.38 g/mol
Exact Mass244.06
IUPAC Name4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid
SMILESCC(C)(C)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C11H16O2S2/c1-11(2,3)4-5-14-8-6-9(10(12)13)15-7-8/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyVQBXYDMPWZNOFI-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid (CID 79149069) is 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid is CC(C)(C)CCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid?
The InChIKey is VQBXYDMPWZNOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S2/c1-11(2,3)4-5-14-8-6-9(10(12)13)15-7-8/h6-7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid?
4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid has a molecular weight of 244.38 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutylsulfanyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 79149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).