3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid

C10H18O2S — CID 65131298

IUPAC3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
SMILESCSC1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C10H18O2S/c1-9(2,3)7-5-10(6-7,13-4)8(11)12/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyLMWFYLZMUAZBHJ-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.63
Rot. Bonds2

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

3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 65131298) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
PubChem CID65131298
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
SMILESCSC1(C(=O)O)CC(C(C)(C)C)C1
InChIInChI=1S/C10H18O2S/c1-9(2,3)7-5-10(6-7,13-4)8(11)12/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyLMWFYLZMUAZBHJ-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.63
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-methylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid (CID 65131298) is 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid is CSC1(C(=O)O)CC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is LMWFYLZMUAZBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-9(2,3)7-5-10(6-7,13-4)8(11)12/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid?
3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 202.32 g/mol, XLogP of 2.63, 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-methylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65131298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).