4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid

C11H19FO2S2 — CID 118157924

IUPAC4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
SMILESCC(C)(C)C1CCSC(CCF)(C(=O)O)S1
InChIInChI=1S/C11H19FO2S2/c1-10(2,3)8-4-7-15-11(16-8,5-6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyBBABYQNRZSTPKV-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.41
Rot. Bonds3

About 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid

4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid (PubChem CID 118157924) has the molecular formula C11H19FO2S2 and a molecular weight of 266.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
PubChem CID118157924
Molecular FormulaC11H19FO2S2
Molecular Weight266.40 g/mol
Exact Mass266.08
IUPAC Name4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid
SMILESCC(C)(C)C1CCSC(CCF)(C(=O)O)S1
InChIInChI=1S/C11H19FO2S2/c1-10(2,3)8-4-7-15-11(16-8,5-6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKeyBBABYQNRZSTPKV-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid (CID 118157924) is 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid is CC(C)(C)C1CCSC(CCF)(C(=O)O)S1.
What is the InChIKey of 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid?
The InChIKey is BBABYQNRZSTPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO2S2/c1-10(2,3)8-4-7-15-11(16-8,5-6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid?
4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid has a molecular weight of 266.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-fluoroethyl)-1,3-dithiane-2-carboxylic acid is sourced from PubChem (CID 118157924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).