4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid

C12H22O4S — CID 106499925

IUPAC4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4S/c1-11(2,3)17(16)8-12(15)6-4-9(5-7-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyHADZEWDDWRSEAQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.54
Rot. Bonds3

About 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid

4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106499925) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106499925
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
SMILESCC(C)(C)S(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C12H22O4S/c1-11(2,3)17(16)8-12(15)6-4-9(5-7-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyHADZEWDDWRSEAQ-UHFFFAOYSA-N
XLogP1.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
CID 106499926
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-hydroxy-4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106190822
4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498735
4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499930
4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106149108
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-hydroxy-4-[[methyl(piperidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498506
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497
4-(cyclopentylmethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498339

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid (CID 106499925) is 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is CC(C)(C)S(=O)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is HADZEWDDWRSEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-11(2,3)17(16)8-12(15)6-4-9(5-7-12)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid?
4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 262.37 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).