1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid

C13H24O2S — CID 65133805

IUPAC1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(SC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C13H24O2S/c1-6-12(7-2)8-13(9-12,10(14)15)16-11(3,4)5/h6-9H2,1-5H3,(H,14,15)
InChIKeyVKINJJFWYFVOLY-UHFFFAOYSA-N
MW244.40 g/mol
LogP3.94
Rot. Bonds4

About 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid

1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid (PubChem CID 65133805) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid
PubChem CID65133805
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Name1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(SC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C13H24O2S/c1-6-12(7-2)8-13(9-12,10(14)15)16-11(3,4)5/h6-9H2,1-5H3,(H,14,15)
InChIKeyVKINJJFWYFVOLY-UHFFFAOYSA-N
XLogP3.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid (CID 65133805) is 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid is CCC1(CC)CC(SC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid?
The InChIKey is VKINJJFWYFVOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S/c1-6-12(7-2)8-13(9-12,10(14)15)16-11(3,4)5/h6-9H2,1-5H3,(H,14,15).
What are the key properties of 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid?
1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid has a molecular weight of 244.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3,3-diethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65133805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).