3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid

C13H24O2S — CID 65133804

IUPAC3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C13H24O2S/c1-11(2,3)9-7-13(8-9,10(14)15)16-12(4,5)6/h9H,7-8H2,1-6H3,(H,14,15)
InChIKeyUMFGYLNCYIDYPK-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.80
Rot. Bonds2

About 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid

3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 65133804) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid
PubChem CID65133804
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C13H24O2S/c1-11(2,3)9-7-13(8-9,10(14)15)16-12(4,5)6/h9H,7-8H2,1-6H3,(H,14,15)
InChIKeyUMFGYLNCYIDYPK-UHFFFAOYSA-N
XLogP3.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid (CID 65133804) is 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid is CC(C)(C)SC1(C(=O)O)CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is UMFGYLNCYIDYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-11(2,3)9-7-13(8-9,10(14)15)16-12(4,5)6/h9H,7-8H2,1-6H3,(H,14,15).
What are the key properties of 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid?
3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 244.40 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-tert-butylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65133804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).