3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid

C10H18O2S — CID 65130394

IUPAC3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(SC)(C(=O)O)C1
InChIInChI=1S/C10H18O2S/c1-4-9(5-2)6-10(7-9,13-3)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyRJTOYTAEGSAGPK-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.77
Rot. Bonds4

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

3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 65130394) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
PubChem CID65130394
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(SC)(C(=O)O)C1
InChIInChI=1S/C10H18O2S/c1-4-9(5-2)6-10(7-9,13-3)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyRJTOYTAEGSAGPK-UHFFFAOYSA-N
XLogP2.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-diethyl-1-propylsulfanylcyclobutane-1-carboxylic acid
CID 65129930
1-methylsulfanylcyclopropane-1-carboxylic acid
CID 22102233
3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 66070736
1-ethyl-3-fluoro-3-methylcyclobutane-1-carboxylic acid
CID 115012546
3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65131298
3-methylsulfanylpyrrolidine-3-carboxylic acid
CID 68632027
1,2-diethyl-2-methylcyclopropane-1-carboxylic acid
CID 21319578
4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
CID 167456662
3,3-diethyl-1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 80524049
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
ethane;(4-ethyloxan-4-yl)methanol
CID 143573647
1-butan-2-ylsulfanylcyclopropane-1-carboxylic acid
CID 65137169

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid (CID 65130394) is 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid is CCC1(CC)CC(SC)(C(=O)O)C1.
What is the InChIKey of 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is RJTOYTAEGSAGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-9(5-2)6-10(7-9,13-3)8(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65130394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).