3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid

C12H22O2S — CID 65129930

IUPAC3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CC(CC)(CC)C1
InChIInChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14)
InChIKeyWTSLLAFXWLBMJD-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.55
Rot. Bonds6

About 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid

3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 65129930) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
PubChem CID65129930
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
SMILESCCCSC1(C(=O)O)CC(CC)(CC)C1
InChIInChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14)
InChIKeyWTSLLAFXWLBMJD-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid (CID 65129930) is 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid is CCCSC1(C(=O)O)CC(CC)(CC)C1.
What is the InChIKey of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is WTSLLAFXWLBMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-4-7-15-12(10(13)14)8-11(5-2,6-3)9-12/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid?
3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 230.37 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65129930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).