(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid

C10H18O4S — CID 99990825

IUPAC(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C10H18O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyMUCTWSRVIPMYNE-VIFPVBQESA-N
MW234.32 g/mol
LogP1.31
Rot. Bonds4

About (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid

(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid (PubChem CID 99990825) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
PubChem CID99990825
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@H](C(=O)O)C1CCCCC1
InChIInChI=1S/C10H18O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,11,12)/t9-/m0/s1
InChIKeyMUCTWSRVIPMYNE-VIFPVBQESA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-cycloheptyl-4-methylpentanoic acid
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1-cyclopentyl-2-methylsulfonylethanol
CID 115601024
3-chloro-2-cyclohexylpropanoic acid
CID 151396800
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2-cyclopentyltridecanoic acid
CID 22665117
2,3-dicyclohexylbutanedioic acid;N-ethylethanamine
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2-cyclopentyl-4-methylpent-4-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid (CID 99990825) is (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid is CS(=O)(=O)C[C@H](C(=O)O)C1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid?
The InChIKey is MUCTWSRVIPMYNE-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18O4S/c1-15(13,14)7-9(10(11)12)8-5-3-2-4-6-8/h8-9H,2-7H2,1H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid?
(2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 99990825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).