2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid

C15H27NO2S — CID 66420009

IUPAC2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CC(N2CCSCC2CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H27NO2S/c1-11-6-12(9-15(2,3)8-11)16-4-5-19-10-13(16)7-14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyHFNXSFOSPKXBJY-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.09
Rot. Bonds3

About 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid

2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66420009) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
PubChem CID66420009
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCC1CC(N2CCSCC2CC(=O)O)CC(C)(C)C1
InChIInChI=1S/C15H27NO2S/c1-11-6-12(9-15(2,3)8-11)16-4-5-19-10-13(16)7-14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18)
InChIKeyHFNXSFOSPKXBJY-UHFFFAOYSA-N
XLogP3.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid (CID 66420009) is 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid is CC1CC(N2CCSCC2CC(=O)O)CC(C)(C)C1.
What is the InChIKey of 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is HFNXSFOSPKXBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-11-6-12(9-15(2,3)8-11)16-4-5-19-10-13(16)7-14(17)18/h11-13H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid?
2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 285.45 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3,5-trimethylcyclohexyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).