4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid

C11H20O4S — CID 106499926

IUPAC4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
SMILESCCCS(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H20O4S/c1-2-7-16(15)8-11(14)5-3-9(4-6-11)10(12)13/h9,14H,2-8H2,1H3,(H,12,13)
InChIKeyXJSXKQLUAGQMKC-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.15
Rot. Bonds5

About 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid

4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 106499926) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
PubChem CID106499926
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid
SMILESCCCS(=O)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C11H20O4S/c1-2-7-16(15)8-11(14)5-3-9(4-6-11)10(12)13/h9,14H,2-8H2,1H3,(H,12,13)
InChIKeyXJSXKQLUAGQMKC-UHFFFAOYSA-N
XLogP1.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(tert-butylsulfinylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106499925
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-[[cyclopropyl(propyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498421
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
4-[[bis(2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498497
4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499307
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106670155
4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499930
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499440
4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498735
4-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498851

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid (CID 106499926) is 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid is CCCS(=O)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is XJSXKQLUAGQMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-2-7-16(15)8-11(14)5-3-9(4-6-11)10(12)13/h9,14H,2-8H2,1H3,(H,12,13).
What are the key properties of 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid?
4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 248.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(propylsulfinylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).