4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid

C13H21F3O2S — CID 116627842

IUPAC4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CCSC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3O2S/c1-9(2)10-3-5-12(6-4-10,11(17)18)7-8-19-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJVTOQAZTJDUDPI-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.55
Rot. Bonds5

About 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid

4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 116627842) has the molecular formula C13H21F3O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
PubChem CID116627842
Molecular FormulaC13H21F3O2S
Molecular Weight298.37 g/mol
Exact Mass298.12
IUPAC Name4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(CCSC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3O2S/c1-9(2)10-3-5-12(6-4-10,11(17)18)7-8-19-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18)
InChIKeyJVTOQAZTJDUDPI-UHFFFAOYSA-N
XLogP4.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425689
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-(2-hydroxybutyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429049
1-pent-3-ynyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 104813004
1-pent-4-enyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79429426
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
CID 113327536
1-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 79428850
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496
1-(2-propan-2-yloxyethyl)-4-propylcyclohexane-1-carboxylic acid
CID 65424129
(2R,3R)-2,3-dihydroxy-2,3-bis(1-methyl-4-propan-2-ylcyclohexyl)butanedioic acid
CID 150013736
4-ethyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 65395156

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid (CID 116627842) is 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid is CC(C)C1CCC(CCSC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is JVTOQAZTJDUDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O2S/c1-9(2)10-3-5-12(6-4-10,11(17)18)7-8-19-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid?
4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116627842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).