1-tert-butylsulfanylcyclohexane-1-carboxylic acid

C11H20O2S — CID 61343296

IUPAC1-tert-butylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20O2S/c1-10(2,3)14-11(9(12)13)7-5-4-6-8-11/h4-8H2,1-3H3,(H,12,13)
InChIKeyJFGUXAGQAOZWJM-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.31
Rot. Bonds2

About 1-tert-butylsulfanylcyclohexane-1-carboxylic acid

1-tert-butylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 61343296) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-tert-butylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-tert-butylsulfanylcyclohexane-1-carboxylic acid
PubChem CID61343296
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name1-tert-butylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)(C)SC1(C(=O)O)CCCCC1
InChIInChI=1S/C11H20O2S/c1-10(2,3)14-11(9(12)13)7-5-4-6-8-11/h4-8H2,1-3H3,(H,12,13)
InChIKeyJFGUXAGQAOZWJM-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-tert-butylsulfanylcyclohexane-1-carboxylic acid (CID 61343296) is 1-tert-butylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-tert-butylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-tert-butylsulfanylcyclohexane-1-carboxylic acid is CC(C)(C)SC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-tert-butylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is JFGUXAGQAOZWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-10(2,3)14-11(9(12)13)7-5-4-6-8-11/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 1-tert-butylsulfanylcyclohexane-1-carboxylic acid?
1-tert-butylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 216.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61343296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).