2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid

C15H27NO2S — CID 66420203

IUPAC2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCCCC1CCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C15H27NO2S/c1-2-3-12-4-6-13(7-5-12)16-8-9-19-11-14(16)10-15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyBQYYRICGYPYYBN-UHFFFAOYSA-N
MW285.45 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66420203) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid
PubChem CID66420203
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC Name2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid
SMILESCCCC1CCC(N2CCSCC2CC(=O)O)CC1
InChIInChI=1S/C15H27NO2S/c1-2-3-12-4-6-13(7-5-12)16-8-9-19-11-14(16)10-15(17)18/h12-14H,2-11H2,1H3,(H,17,18)
InChIKeyBQYYRICGYPYYBN-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid (CID 66420203) is 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid is CCCC1CCC(N2CCSCC2CC(=O)O)CC1.
What is the InChIKey of 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is BQYYRICGYPYYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-2-3-12-4-6-13(7-5-12)16-8-9-19-11-14(16)10-15(17)18/h12-14H,2-11H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 285.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylcyclohexyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).